Photoelectron spectra of copper oxide cluster anions from first principles methods

Shi, Bin; Weissman, Shira; Bruneval, Fabien; Kronik, Leeor; Öğüt, Serdar

doi:10.1063/1.5038744

Title: Photoelectron spectra of copper oxide cluster anions from first principles methods

Abstract

We present results and analyses for the photoelectron spectra of small copper oxide cluster anions (CuO^–, CuO^–₂, CuO^–₃, and Cu₂O^–). The spectra are computed using various techniques, including density functional theory (DFT) with semi-local, global hybrid, and optimally tuned range-separated hybrid functionals, as well as many-body perturbation theory within the GW approximation based on various DFT starting points. The results are compared with each other and with the available experimental data. We conclude that as in many metal-organic systems, self-interaction errors are a major issue that is mitigated by hybrid functionals. However, these need to be balanced against a strong role of non-dynamical correlation—especially in smaller, more symmetric systems—where errors are alleviated by semi-local functionals. In conclusion, the relative importance of the two phenomena, including practical ways of balancing the two constraints, is discussed in detail.

Authors:

Shi, Bin ^[1]; Weissman, Shira ^[2]; Bruneval, Fabien ^[3]; Kronik, Leeor ^[2]; Öğüt, Serdar ^[1]

Univ. of Illinois, Chicago, IL (United States)
Weizmann Institute of Science, Rehovoth (Israel)
Univ. Paris-Saclay, Gif-sur-Yvette (France)

Publication Date:: Mon Aug 13 00:00:00 EDT 2018

Research Org.:: Univ. of Illinois, Chicago, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1511172

Alternate Identifier(s):: OSTI ID: 1464319

Grant/Contract Number:: SC0017824; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 6; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Shi, Bin, Weissman, Shira, Bruneval, Fabien, Kronik, Leeor, and Öğüt, Serdar. Photoelectron spectra of copper oxide cluster anions from first principles methods.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5038744.

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                    Shi, Bin, Weissman, Shira, Bruneval, Fabien, Kronik, Leeor, & Öğüt, Serdar. Photoelectron spectra of copper oxide cluster anions from first principles methods.  United States.  https://doi.org/10.1063/1.5038744

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                    Shi, Bin, Weissman, Shira, Bruneval, Fabien, Kronik, Leeor, and Öğüt, Serdar. Mon .  
"Photoelectron spectra of copper oxide cluster anions from first principles methods".  United States.  https://doi.org/10.1063/1.5038744.  https://www.osti.gov/servlets/purl/1511172.

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@article{osti_1511172,

  title        = {Photoelectron spectra of copper oxide cluster anions from first principles methods},

  author       = {Shi, Bin and Weissman, Shira and Bruneval, Fabien and Kronik, Leeor and Öğüt, Serdar},

  abstractNote = {We present results and analyses for the photoelectron spectra of small copper oxide cluster anions (CuO–, CuO–2, CuO–3, and Cu2O–). The spectra are computed using various techniques, including density functional theory (DFT) with semi-local, global hybrid, and optimally tuned range-separated hybrid functionals, as well as many-body perturbation theory within the GW approximation based on various DFT starting points. The results are compared with each other and with the available experimental data. We conclude that as in many metal-organic systems, self-interaction errors are a major issue that is mitigated by hybrid functionals. However, these need to be balanced against a strong role of non-dynamical correlation—especially in smaller, more symmetric systems—where errors are alleviated by semi-local functionals. In conclusion, the relative importance of the two phenomena, including practical ways of balancing the two constraints, is discussed in detail.},

  doi          = {10.1063/1.5038744},

  journal      = {Journal of Chemical Physics},

  number       = 6,

  volume       = 149,

  place        = {United States},

  year         = {Mon Aug 13 00:00:00 EDT 2018},

  month        = {Mon Aug 13 00:00:00 EDT 2018}

}

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Works referenced in this record:

Structural and electronic properties of small CuOm clusters
journal, March 2004

Pouillon, Y.; Massobrio, C.
Applied Surface Science, Vol. 226, Issue 1-3
DOI: 10.1016/j.apsusc.2003.11.045

Assessment of a long-range corrected hybrid functional
journal, December 2006

Vydrov, Oleg A.; Scuseria, Gustavo E.
The Journal of Chemical Physics, Vol. 125, Issue 23
DOI: 10.1063/1.2409292

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods
journal, May 2006

Tiago, Murilo L.; Chelikowsky, James R.
Physical Review B, Vol. 73, Issue 20
DOI: 10.1103/physrevb.73.205334

Thermal effects in the photoelectron spectra of ${Na}_{N}^{-}$ clusters $(N = 4 - 19)$
journal, October 2003

Moseler, M.; Huber, B.; Häkkinen, H.
Physical Review B, Vol. 68, Issue 16
DOI: 10.1103/physrevb.68.165413

Optical spectra of CuO2 and matrix effect upon its structure
journal, September 2000

Caspary, N.; Savchenko, E. V.; Thoma, A.
Low Temperature Physics, Vol. 26, Issue 9
DOI: 10.1063/1.1312402

Molecular structures and vibrations of neutral and anionic ${CuO}_{x}$ $(x = 1 - 3, 6)$ clusters
journal, February 2004

Baruah, Tunna; Zope, Rajendra R.; Pederson, Mark R.
Physical Review A, Vol. 69, Issue 2
DOI: 10.1103/physreva.69.023201

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
journal, April 2014

Egger, David A.; Weissman, Shira; Refaely-Abramson, Sivan
Journal of Chemical Theory and Computation, Vol. 10, Issue 5
DOI: 10.1021/ct400956h

Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
journal, December 2001

Reiher, Markus; Salomon, Oliver; Artur Hess, Bernd
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 1
DOI: 10.1007/s00214-001-0300-3

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
journal, January 2016

Knight, Joseph W.; Wang, Xiaopeng; Gallandi, Lukas
Journal of Chemical Theory and Computation, Vol. 12, Issue 2
DOI: 10.1021/acs.jctc.5b00871

Photoemission Spectra and Structures of Si Clusters at Finite Temperature
journal, July 1995

Binggeli, N.; Chelikowsky, James R.
Physical Review Letters, Vol. 75, Issue 3
DOI: 10.1103/physrevlett.75.493

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2
journal, October 1997

Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J.
The Journal of Chemical Physics, Vol. 107, Issue 13
DOI: 10.1063/1.474864

Electronic Structure of the 3d Metal Monoxide Anions
journal, June 2000

Gutsev, Gennady L.; Rao, B. K.; Jena, P.
The Journal of Physical Chemistry A, Vol. 104, Issue 22
DOI: 10.1021/jp000384f

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
journal, November 2016

Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M.
Computer Physics Communications, Vol. 208
DOI: 10.1016/j.cpc.2016.06.019

Ab initio and density functional study of spectroscopic properties of CuO and CuS
journal, March 2006

Midda, S.; Bera, N. C.; Bhattacharyya, I.
Journal of Molecular Structure: THEOCHEM, Vol. 761, Issue 1-3
DOI: 10.1016/j.theochem.2005.12.003

Electronic structure of copper phthalocyanine from $G_{0} W_{0}$ calculations
journal, November 2011

Marom, Noa; Ren, Xinguo; Moussa, Jonathan E.
Physical Review B, Vol. 84, Issue 19
DOI: 10.1103/physrevb.84.195143

An ab initio calculation of the electronic structure of copper dioxide
journal, December 1985

Ha, Tae Kyu
The Journal of Physical Chemistry, Vol. 89, Issue 26
DOI: 10.1021/j100272a001

Strategy for finding a reliable starting point for $G_{0} W_{0}$ demonstrated for molecules
journal, July 2012

Körzdörfer, Thomas; Marom, Noa
Physical Review B, Vol. 86, Issue 4
DOI: 10.1103/physrevb.86.041110

Dynamical and Nondynamical Correlation
journal, January 1996

Mok, Daniel K. W.; Neumann, Ralf; Handy, Nicholas C.
The Journal of Physical Chemistry, Vol. 100, Issue 15
DOI: 10.1021/jp9528020

Correction to Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Monoxides
journal, October 2017

Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol
Journal of Chemical Theory and Computation, Vol. 13, Issue 11
DOI: 10.1021/acs.jctc.7b01054

Electronic structure of the linear form of OCuO
journal, March 1991

Mochizuki, Yuji; Tanaka, Kiyoshi; Kashiwagi, Hiroshi
Chemical Physics, Vol. 151, Issue 1
DOI: 10.1016/0301-0104(91)80002-y

B3LYP density functional study on spectroscopic properties of CuO− and CuS−
journal, January 2005

Midda, S.; Bera, N. C.; Das, A. K.
International Journal of Quantum Chemistry, Vol. 105, Issue 1
DOI: 10.1002/qua.20673

First-principles $GW$ calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
journal, March 2011

Blase, X.; Attaccalite, C.; Olevano, V.
Physical Review B, Vol. 83, Issue 11
DOI: 10.1103/physrevb.83.115103

Benchmark of $G W$ methods for azabenzenes
journal, December 2012

Marom, Noa; Caruso, Fabio; Ren, Xinguo
Physical Review B, Vol. 86, Issue 24
DOI: 10.1103/physrevb.86.245127

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
journal, March 2014

Faber, C.; Boulanger, P.; Attaccalite, C.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
DOI: 10.1098/rsta.2013.0271

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Becke, Axel D.
The Journal of Chemical Physics, Vol. 98, Issue 2
DOI: 10.1063/1.464304

Density functional theory study of the structures and stabilities of CuO and CuO3
journal, January 2000

Cao, Zexing; Sol�, Miquel; Xian, Hui
International Journal of Quantum Chemistry, Vol. 81, Issue 2
DOI: 10.1002/1097-461x(2001)81:2<162::aid-qua8>3.0.co;2-a

Chemical Bonding between Cu and OxygenCopper Oxides vs O ₂ Complexes: A Study of CuO _x ( x = 0−6) Species by Anion Photoelectron Spectroscopy
journal, March 1997

Wu, Hongbin; Desai, Sunil R.; Wang, Lai-Sheng
The Journal of Physical Chemistry A, Vol. 101, Issue 11
DOI: 10.1021/jp9631442

DFT calculations of <mml:math altimg="si16.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Cu</mml:mtext></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow></mml:msub><mml:msubsup><mml:mrow><mml:mtext>O</mml:mtext></mml:mrow><mml:mrow><mml:mi>m</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn><mml:mo>/</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> clusters: Evidence for Cu2O building blocks
journal, April 2008

Jadraque, María; Martín, Margarita
Chemical Physics Letters, Vol. 456, Issue 1-3
DOI: 10.1016/j.cplett.2008.02.114

Excited states of the 3 d transition metal monoxides
journal, June 2003

Dai, Bing; Deng, Kaiming; Yang, Jinlong
The Journal of Chemical Physics, Vol. 118, Issue 21
DOI: 10.1063/1.1570811

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO ₂ . The Role of Exact Exchange
journal, February 2009

Güell, Mireia; Luis, Josep M.; Rodríguez-Santiago, Luís
The Journal of Physical Chemistry A, Vol. 113, Issue 7
DOI: 10.1021/jp8031379

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Valiev, M.; Bylaska, E. J.; Govind, N.
Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
DOI: 10.1016/j.cpc.2010.04.018

The adiabatic connection method: a non-empirical hybrid
journal, January 1997

Burke, Kieron; Ernzerhof, Matthias; Perdew, John P.
Chemical Physics Letters, Vol. 265, Issue 1-2
DOI: 10.1016/s0009-2614(96)01373-5

On the low‐lying states of CuO
journal, September 1983

Bagus, Paul S.; Nelin, Constance J.; Bauschlicher, Charles W.
The Journal of Chemical Physics, Vol. 79, Issue 6
DOI: 10.1063/1.446126

First-principles modeling of localized $d$ states with the $G W @ LDA + U$ approach
journal, July 2010

Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick
Physical Review B, Vol. 82, Issue 4
DOI: 10.1103/physrevb.82.045108

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides
journal, April 2017

Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol
Journal of Chemical Theory and Computation, Vol. 13, Issue 5
DOI: 10.1021/acs.jctc.7b00123

A theoretical study of the CuO3 species
journal, November 2000

Deng, Ke; Yang, Jinlong; Zhu, Qingshi
The Journal of Chemical Physics, Vol. 113, Issue 18
DOI: 10.1063/1.1316043

A theoretical study of small copper oxide clusters: Cu2Ox (x=1–4)
journal, February 2004

Dai, Bing; Tian, Li; Yang, Jinlong
The Journal of Chemical Physics, Vol. 120, Issue 6
DOI: 10.1063/1.1638733

Electronic structure of small copper oxide clusters: From ${Cu}_{2}$ O to ${Cu}_{2}$ $O_{4}$
journal, March 1996

Wang, Lai-Sheng; Wu, Hongbin; Desai, Sunil R.
Physical Review B, Vol. 53, Issue 12
DOI: 10.1103/physrevb.53.8028

Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional
journal, December 2017

Prokopiou, Georgia; Kronik, Leeor
Chemistry - A European Journal, Vol. 24, Issue 20
DOI: 10.1002/chem.201704014

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
journal, January 2005

Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg
New Journal of Physics, Vol. 7
DOI: 10.1088/1367-2630/7/1/126

Highest electron affinity as a predictor of cluster anion structures
journal, September 2002

Kronik, Leeor; Fromherz, Roland; Ko, Eunjung
Nature Materials, Vol. 1, Issue 1
DOI: 10.1038/nmat704

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
journal, February 2009

Rohrdanz, Mary A.; Martins, Katie M.; Herbert, John M.
The Journal of Chemical Physics, Vol. 130, Issue 5
DOI: 10.1063/1.3073302

Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
journal, April 2005

Figgen, Detlev; Rauhut, Guntram; Dolg, Michael
Chemical Physics, Vol. 311, Issue 1-2
DOI: 10.1016/j.chemphys.2004.10.005

Theoretical Study of the Fe(phen) ₂ (NCS) ₂ Spin-Crossover Complex with Reparametrized Density Functionals
journal, December 2002

Reiher, Markus
Inorganic Chemistry, Vol. 41, Issue 25
DOI: 10.1021/ic025891l

GW 100: Benchmarking G ₀ W ₀ for Molecular Systems
journal, November 2015

van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar
Journal of Chemical Theory and Computation, Vol. 11, Issue 12
DOI: 10.1021/acs.jctc.5b00453

Cu and Ag as one‐valence‐electron atoms: Pseudopotential CI results for CuO and AgO
journal, September 1984

Igel, G.; Wedig, U.; Dolg, M.
The Journal of Chemical Physics, Vol. 81, Issue 6
DOI: 10.1063/1.447945

Photoelectron spectroscopy of copper oxide (CuO-)
journal, May 1991

Polak, Mark L.; Gilles, Mary K.; Ho, Joe
The Journal of Physical Chemistry, Vol. 95, Issue 9
DOI: 10.1021/j100162a005

Neutral and anionic CuO2: an ab inito study
journal, June 2000

Pouillon, Yann; Massobrio, Carlo; Celino, Massimo
Computational Materials Science, Vol. 17, Issue 2-4
DOI: 10.1016/s0927-0256(00)00084-7

Electronic states of CuO
journal, September 1985

Madhavan, P. V.; Newton, M. D.
The Journal of Chemical Physics, Vol. 83, Issue 5
DOI: 10.1063/1.449327

Dioxygen activation by photoexcited copper atoms
journal, October 1983

Ozin, Geoffrey A.; Mitchell, Steven A.; Garcia-Prieto, Jamie
Journal of the American Chemical Society, Vol. 105, Issue 21
DOI: 10.1021/ja00359a006

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
journal, May 2012

Ren, Xinguo; Rinke, Patrick; Blum, Volker
New Journal of Physics, Vol. 14, Issue 5
DOI: 10.1088/1367-2630/14/5/053020

Theoretical study of low-lying electronic states of CuO and CuO−
journal, August 2000

Xian, H.; Cao, Z. X.; Xu, X.
Chemical Physics Letters, Vol. 326, Issue 5-6
DOI: 10.1016/s0009-2614(00)00834-4

Benchmarking the Starting Points of the GW Approximation for Molecules
journal, December 2012

Bruneval, Fabien; Marques, Miguel A. L.
Journal of Chemical Theory and Computation, Vol. 9, Issue 1
DOI: 10.1021/ct300835h

Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions
journal, December 2000

Gutsev, G. L.; Rao, B. K.; Jena, P.
The Journal of Physical Chemistry A, Vol. 104, Issue 51
DOI: 10.1021/jp002252s

Density Functional Calculation of the Structure and Electronic Properties of Cu _n O _n ( n = 1−8) Clusters
journal, March 2011

Bae, Gyun-Tack; Dellinger, Barry; Hall, Randall W.
The Journal of Physical Chemistry A, Vol. 115, Issue 11
DOI: 10.1021/jp104177q

A theoretical study of the linear OCuO species
journal, July 1999

Deng, Ke; Yang, Jinlong; Yuan, Lanfeng
The Journal of Chemical Physics, Vol. 111, Issue 4
DOI: 10.1063/1.479406

Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3 $d$ orbitals
journal, February 2013

Salomon, E.; Amsalem, P.; Marom, N.
Physical Review B, Vol. 87, Issue 7
DOI: 10.1103/physrevb.87.075407

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
journal, January 1996

Becke, Axel D.
The Journal of Chemical Physics, Vol. 104, Issue 3
DOI: 10.1063/1.470829

Photodetachment and photodissociation of the linear OCuO ⁻ molecular anion: energy and time dependence of Cu ⁻ production
journal, January 2014

Mabbs, Richard; Holtgrewe, Nicholas; Dao, Diep Bich
Phys. Chem. Chem. Phys., Vol. 16, Issue 2
DOI: 10.1039/c3cp52986j

Two isomers of CuO ₂ : The Cu(O ₂ ) complex and the copper dioxide
journal, September 1995

Wu, Hongbin; Desai, Sunil R.; Wang, Lai‐Sheng
The Journal of Chemical Physics, Vol. 103, Issue 10
DOI: 10.1063/1.470676

Electron correlation and the self-interaction error of density functional theory
journal, June 2002

Polo, Victor; Kraka, Elfi; Cremer, Dieter
Molecular Physics, Vol. 100, Issue 11
DOI: 10.1080/00268970110111788

A density functional study of CuO2 molecules: structural stability, bonding and temperature effects
journal, December 2000

Pouillon, Y.; Massobrio, C.
Chemical Physics Letters, Vol. 331, Issue 2-4
DOI: 10.1016/s0009-2614(00)01193-3

Reactions of Laser-Ablated Copper Atoms with Dioxygen. Infrared Spectra of the Copper Oxides CuO, OCuO, CuOCuO, and OCuOCuO and Superoxide CuOO in Solid Argon
journal, May 1997

Chertihin, George V.; Andrews, Lester; Bauschlicher, Charles W.
The Journal of Physical Chemistry A, Vol. 101, Issue 22
DOI: 10.1021/jp9701653

Experimental and theoretical electronic structure of quinacridone
journal, August 2014

Lüftner, Daniel; Refaely-Abramson, Sivan; Pachler, Michael
Physical Review B, Vol. 90, Issue 7
DOI: 10.1103/physrevb.90.075204

Effect of self-consistency on quasiparticles in solids
journal, July 2006

Bruneval, Fabien; Vast, Nathalie; Reining, Lucia
Physical Review B, Vol. 74, Issue 4
DOI: 10.1103/physrevb.74.045102

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
Journal of Chemical Theory and Computation, Vol. 8, Issue 5
DOI: 10.1021/ct2009363

Excitation spectra of aromatic molecules within a real-space $G W$ -BSE formalism: Role of self-consistency and vertex corrections
journal, August 2016

Hung, Linda; da Jornada, Felipe H.; Souto-Casares, Jaime
Physical Review B, Vol. 94, Issue 8
DOI: 10.1103/physrevb.94.085125

Theoretical study of the X2Π and A2Σ+ states of CUO and CUS
journal, February 1986

Langhoff, Stephen R.; Bauschlicher, Charles W.
Chemical Physics Letters, Vol. 124, Issue 3
DOI: 10.1016/0009-2614(86)87039-7

Electronic structure of copper phthalocyanine: A comparative density functional theory study
journal, April 2008

Marom, Noa; Hod, Oded; Scuseria, Gustavo E.
The Journal of Chemical Physics, Vol. 128, Issue 16
DOI: 10.1063/1.2898540

Modeling Photoelectron Spectra of CuO, Cu ₂ O, and CuO ₂ Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space
journal, December 2017

Orms, Natalie; Krylov, Anna I.
The Journal of Physical Chemistry A, Vol. 122, Issue 14
DOI: 10.1021/acs.jpca.7b10620

Structure of copper oxide (CuO2) and its photochemistry in rare gas matrixes
journal, May 1984

Bondybey, V. E.; English, J. H.
The Journal of Physical Chemistry, Vol. 88, Issue 11
DOI: 10.1021/j150655a014

Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
journal, August 2005

Peterson, Kirk A.; Puzzarini, Cristina
Theoretical Chemistry Accounts, Vol. 114, Issue 4-5
DOI: 10.1007/s00214-005-0681-9

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Comparative study of Cu K -edge x-ray-absorption and Cu 2 p x-ray photoelectron spectra in copper oxide compounds

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We have measured polarization-dependent x-ray-absorption spectra (XAS) at the Cu {ital K} edge in magnetically-aligned powder samples of La{sub 2}CuO{sub 4}, Nd{sub 2}CuO{sub 4}, Bi{sub 2}CuO{sub 4}, Ca{sub 0.85}Sr{sub 0.15}CuO{sub 2}, and SrCuO{sub 2}, all of which contain Cu coordinated by four coplanar O nearest neighbors. We have also measured Cu 2{ital p}{sub 3/2} x-ray photoelectron spectra (XPS) for all except the last compound. The measurements have been analyzed in terms of unrestricted Hartree-Fock calculations for CuO{sub 6}{sup 10{minus}} and CuO{sub 12}{sup 22{minus}} clusters, with energies and Coulomb parameters, including interactions with the core hole, for the Cu 3{ital d}{submore »« less
https://doi.org/10.1103/PhysRevB.44.5176
Angle-resolved photoelectron spectra of metal cluster anions within a many-body-theory approach

Journal Article Solov'yov, Andrey V ; Polozkov, Roman G ; Ivanov, Vadim K ; ... - Physical Review. A

A consistent many-body theory based on the jellium model is applied for the description of angular resolved photoelectron spectra of metal clusters anions. The results of calculations demonstrate the dominant role of the many-body effects in the formation of angular distributions of photoelectrons emitted from sodium clusters and are in a good agreement with recent experimental data. The concrete comparison of theory and experiment has been performed for the photoionization of Na{sub 7}{sup -} and Na{sub 19}{sup -} anions being characterized by the entirely closed shells of delocalized electrons.
https://doi.org/10.1103/PHYSREVA.81.021202
Insight into ethylene interactions with molybdenum suboxide cluster anions from photoelectron spectra of chemifragments

Journal Article Schaugaard, Richard N. ; Topolski, Josey E. ; Ray, Manisha ; ... - Journal of Chemical Physics

We present that recent studies on reactions between Mo_xO_y^- cluster anions and H₂O/C₂H₄ mixtures revealed a complex web of addition, hydrogen evolution, and chemifragmentation reactions, with chemifragments unambiguously connected to cluster reactions with C₂H₄. To gain insight into the molecular-scale interactions along the chemifragmentation pathways, the anion photoelectron (PE) spectra of MoC₂H₂^-, MoC₄H₄^-, MoOC₂H₂^-, and MoO₂C₂H₂^- formed directly in Mo_xO_y^- + C₂H₄ (x > 1; y ≥ x) reactions, along with supporting CCSD(T) and density functional theory calculations, are presented and analyzed. The complexes have spectra that are all consistent with η^2- acetylene complexes, though for all but MoC₄H₄^-, themore »« less
Cited by 15
https://doi.org/10.1063/1.5008264

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Title: Photoelectron spectra of copper oxide cluster anions from first principles methods

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Citation Formats

Structural and electronic properties of small CuOm clusters journal, March 2004

Assessment of a long-range corrected hybrid functional journal, December 2006

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods journal, May 2006

Thermal effects in the photoelectron spectra of Na N − clusters ( N = 4 – 1 9 ) journal, October 2003

Optical spectra of CuO2 and matrix effect upon its structure journal, September 2000

Molecular structures and vibrations of neutral and anionic CuO x ( x = 1 – 3 , 6 ) clusters journal, February 2004

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional journal, April 2014

Reparameterization of hybrid functionals based on energy differences of states of different multiplicity journal, December 2001

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods journal, January 2016

Photoemission Spectra and Structures of Si Clusters at Finite Temperature journal, July 1995

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2 journal, October 1997

Electronic Structure of the 3d Metal Monoxide Anions journal, June 2000

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters journal, November 2016

Ab initio and density functional study of spectroscopic properties of CuO and CuS journal, March 2006

Electronic structure of copper phthalocyanine from G 0 W 0 calculations journal, November 2011

An ab initio calculation of the electronic structure of copper dioxide journal, December 1985

Strategy for finding a reliable starting point for G 0 W 0 demonstrated for molecules journal, July 2012

Dynamical and Nondynamical Correlation journal, January 1996

Correction to Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Monoxides journal, October 2017

Electronic structure of the linear form of OCuO journal, March 1991

B3LYP density functional study on spectroscopic properties of CuO− and CuS− journal, January 2005

First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications journal, March 2011

Benchmark of G W methods for azabenzenes journal, December 2012

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms journal, March 2014

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Density functional theory study of the structures and stabilities of CuO and CuO3 journal, January 2000

Chemical Bonding between Cu and OxygenCopper Oxides vs O 2 Complexes: A Study of CuO x ( x = 0−6) Species by Anion Photoelectron Spectroscopy journal, March 1997

Excited states of the 3 d transition metal monoxides journal, June 2003

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO 2 . The Role of Exact Exchange journal, February 2009

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal, September 2010

The adiabatic connection method: a non-empirical hybrid journal, January 1997

On the low‐lying states of CuO journal, September 1983

First-principles modeling of localized d states with the G W @ LDA + U approach journal, July 2010

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides journal, April 2017

A theoretical study of the CuO3 species journal, November 2000

A theoretical study of small copper oxide clusters: Cu2Ox (x=1–4) journal, February 2004

Electronic structure of small copper oxide clusters: From Cu 2 O to Cu 2 O 4 journal, March 1996

Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional journal, December 2017

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors journal, January 2005

Highest electron affinity as a predictor of cluster anion structures journal, September 2002

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states journal, February 2009

Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data journal, April 2005

Theoretical Study of the Fe(phen) 2 (NCS) 2 Spin-Crossover Complex with Reparametrized Density Functionals journal, December 2002

GW 100: Benchmarking G 0 W 0 for Molecular Systems journal, November 2015

Cu and Ag as one‐valence‐electron atoms: Pseudopotential CI results for CuO and AgO journal, September 1984

Photoelectron spectroscopy of copper oxide (CuO-) journal, May 1991

Neutral and anionic CuO2: an ab inito study journal, June 2000

Electronic states of CuO journal, September 1985

Dioxygen activation by photoexcited copper atoms journal, October 1983

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions journal, May 2012

Theoretical study of low-lying electronic states of CuO and CuO− journal, August 2000

Benchmarking the Starting Points of the GW Approximation for Molecules journal, December 2012

Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions journal, December 2000

Density Functional Calculation of the Structure and Electronic Properties of Cu n O n ( n = 1−8) Clusters journal, March 2011

A theoretical study of the linear OCuO species journal, July 1999

Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3 d orbitals journal, February 2013

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing journal, January 1996

Photodetachment and photodissociation of the linear OCuO − molecular anion: energy and time dependence of Cu − production journal, January 2014

Two isomers of CuO 2 : The Cu(O 2 ) complex and the copper dioxide journal, September 1995

Electron correlation and the self-interaction error of density functional theory journal, June 2002

A density functional study of CuO2 molecules: structural stability, bonding and temperature effects journal, December 2000

Reactions of Laser-Ablated Copper Atoms with Dioxygen. Infrared Spectra of the Copper Oxides CuO, OCuO, CuOCuO, and OCuOCuO and Superoxide CuOO in Solid Argon journal, May 1997

Experimental and theoretical electronic structure of quinacridone journal, August 2014

Effect of self-consistency on quasiparticles in solids journal, July 2006

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals journal, April 2012

Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections journal, August 2016

Theoretical study of the X2Π and A2Σ+ states of CUO and CUS journal, February 1986

Electronic structure of copper phthalocyanine: A comparative density functional theory study journal, April 2008

Modeling Photoelectron Spectra of CuO, Cu 2 O, and CuO 2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space journal, December 2017

Structure of copper oxide (CuO2) and its photochemistry in rare gas matrixes journal, May 1984

Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements journal, August 2005

Toward photophysical characteristics of triplet–triplet annihilation photon upconversion: a promising protocol from the perspective of optimally tuned range-separated hybrids journal, January 2019

Practical GW scheme for electronic structure of 3 d -transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO− journal, October 2019

Structural and electronic properties of small CuOm clusters
journal, March 2004

Assessment of a long-range corrected hybrid functional
journal, December 2006

Optical excitations in organic molecules, clusters, and defects studied by first-principles Green’s function methods
journal, May 2006

Thermal effects in the photoelectron spectra of ${Na}_{N}^{-}$ clusters $(N = 4 - 19)$
journal, October 2003

Optical spectra of CuO2 and matrix effect upon its structure
journal, September 2000

Molecular structures and vibrations of neutral and anionic ${CuO}_{x}$ $(x = 1 - 3, 6)$ clusters
journal, February 2004

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
journal, April 2014

Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
journal, December 2001

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
journal, January 2016

Photoemission Spectra and Structures of Si Clusters at Finite Temperature
journal, July 1995

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2
journal, October 1997

Electronic Structure of the 3d Metal Monoxide Anions
journal, June 2000

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
journal, November 2016

Ab initio and density functional study of spectroscopic properties of CuO and CuS
journal, March 2006

Electronic structure of copper phthalocyanine from $G_{0} W_{0}$ calculations
journal, November 2011

An ab initio calculation of the electronic structure of copper dioxide
journal, December 1985

Strategy for finding a reliable starting point for $G_{0} W_{0}$ demonstrated for molecules
journal, July 2012

Dynamical and Nondynamical Correlation
journal, January 1996

Correction to Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Monoxides
journal, October 2017

Electronic structure of the linear form of OCuO
journal, March 1991

B3LYP density functional study on spectroscopic properties of CuO− and CuS−
journal, January 2005

First-principles $GW$ calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
journal, March 2011

Benchmark of $G W$ methods for azabenzenes
journal, December 2012

Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms
journal, March 2014

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Density functional theory study of the structures and stabilities of CuO and CuO3
journal, January 2000

Chemical Bonding between Cu and OxygenCopper Oxides vs O ₂ Complexes: A Study of CuO _x ( x = 0−6) Species by Anion Photoelectron Spectroscopy
journal, March 1997

Excited states of the 3 d transition metal monoxides
journal, June 2003

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO ₂ . The Role of Exact Exchange
journal, February 2009

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

The adiabatic connection method: a non-empirical hybrid
journal, January 1997

On the low‐lying states of CuO
journal, September 1983

First-principles modeling of localized $d$ states with the $G W @ LDA + U$ approach
journal, July 2010

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides
journal, April 2017

A theoretical study of the CuO3 species
journal, November 2000

A theoretical study of small copper oxide clusters: Cu2Ox (x=1–4)
journal, February 2004

Electronic structure of small copper oxide clusters: From ${Cu}_{2}$ O to ${Cu}_{2}$ $O_{4}$
journal, March 1996

Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional
journal, December 2017

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
journal, January 2005

Highest electron affinity as a predictor of cluster anion structures
journal, September 2002

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
journal, February 2009

Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
journal, April 2005

Theoretical Study of the Fe(phen) ₂ (NCS) ₂ Spin-Crossover Complex with Reparametrized Density Functionals
journal, December 2002

GW 100: Benchmarking G ₀ W ₀ for Molecular Systems
journal, November 2015

Cu and Ag as one‐valence‐electron atoms: Pseudopotential CI results for CuO and AgO
journal, September 1984

Photoelectron spectroscopy of copper oxide (CuO-)
journal, May 1991

Neutral and anionic CuO2: an ab inito study
journal, June 2000

Electronic states of CuO
journal, September 1985

Dioxygen activation by photoexcited copper atoms
journal, October 1983

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
journal, May 2012

Theoretical study of low-lying electronic states of CuO and CuO−
journal, August 2000

Benchmarking the Starting Points of the GW Approximation for Molecules
journal, December 2012

Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions
journal, December 2000

Density Functional Calculation of the Structure and Electronic Properties of Cu _n O _n ( n = 1−8) Clusters
journal, March 2011

A theoretical study of the linear OCuO species
journal, July 1999

Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3 $d$ orbitals
journal, February 2013

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
journal, January 1996

Photodetachment and photodissociation of the linear OCuO ⁻ molecular anion: energy and time dependence of Cu ⁻ production
journal, January 2014

Two isomers of CuO ₂ : The Cu(O ₂ ) complex and the copper dioxide
journal, September 1995

Electron correlation and the self-interaction error of density functional theory
journal, June 2002

A density functional study of CuO2 molecules: structural stability, bonding and temperature effects
journal, December 2000

Reactions of Laser-Ablated Copper Atoms with Dioxygen. Infrared Spectra of the Copper Oxides CuO, OCuO, CuOCuO, and OCuOCuO and Superoxide CuOO in Solid Argon
journal, May 1997

Experimental and theoretical electronic structure of quinacridone
journal, August 2014

Effect of self-consistency on quasiparticles in solids
journal, July 2006

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

Excitation spectra of aromatic molecules within a real-space $G W$ -BSE formalism: Role of self-consistency and vertex corrections
journal, August 2016

Theoretical study of the X2Π and A2Σ+ states of CUO and CUS
journal, February 1986

Electronic structure of copper phthalocyanine: A comparative density functional theory study
journal, April 2008

Modeling Photoelectron Spectra of CuO, Cu ₂ O, and CuO ₂ Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space
journal, December 2017

Structure of copper oxide (CuO2) and its photochemistry in rare gas matrixes
journal, May 1984

Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
journal, August 2005

Toward photophysical characteristics of triplet–triplet annihilation photon upconversion: a promising protocol from the perspective of optimally tuned range-separated hybrids
journal, January 2019

Practical GW scheme for electronic structure of 3 d -transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO−
journal, October 2019