Photoelectron spectra of early 3 d -transition metal dioxide molecular anions from GW calculations

Rezaei, Meisam; Öğüt, Serdar

doi:10.1063/5.0042106

Title: Photoelectron spectra of early 3 d -transition metal dioxide molecular anions from GW calculations

Journal Article · Wed Mar 03 00:00:00 EST 2021 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0042106· OSTI ID:1852420

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Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics

Photoelectron spectra of early 3d-transition metal dioxide anions, Sc $O_{2}^{-}$ , Ti $O_{2}^{-}$ , ${V O}_{2}^{-}$ , Cr $O_{2}^{-}$ , and Mn $O_{2}^{-}$ , are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory within the GW approximation using one-shot perturbative and eigenvalue self-consistent formalisms. Different levels of theory are compared with each other and with available photoelectron spectra. We show that one-shot GW with a PBE0 starting point (G₀W₀@PBE0) consistently provides very good agreement for all experimentally measured binding energies (within 0.1 eV–0.2 eV or less). We attribute this to the success of PBE0 in mitigating self-interaction error and providing good quasiparticle wave functions, which renders a first-order perturbative GW correction effective. One-shot GW calculations with a Perdew–Burke–Ernzerhof (PBE) starting point do poorly in predicting electron removal energies by underbinding orbitals with typical errors near 1.5 eV. A higher exact exchange amount of 50% in the DFT starting point of one-shot GW does not provide very good agreement with experiment by overbinding orbitals with typical errors near 0.5 eV. While not as accurate as G₀W₀@PBE0, the G-only eigenvalue self-consistent GW scheme with W fixed to the PBE level provides a reasonably predictive level of theory (typical errors near 0.3 eV) to describe photoelectron spectra of these 3d-transition metal dioxide anions. Adding eigenvalue self-consistency also in W, on the other hand, worsens the agreement with experiment overall. Overall, our findings on the performance of various GW methods are discussed in the context of our previous studies on other transition metal oxide molecular systems.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

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

OSTI ID:: 1852420

Alternate ID(s):: OSTI ID: 1768899

Journal Information:: Journal of Chemical Physics, Vol. 154, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (61)

Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes Gong, Yu; Zhou, Mingfei; Andrews, Lester Chemical Reviews, Vol. 109, Issue 12 https://doi.org/10.1021/cr900185x	journal	December 2009
A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules Bruneval, Fabien; Hamed, Samia M.; Neaton, Jeffrey B. The Journal of Chemical Physics, Vol. 142, Issue 24 https://doi.org/10.1063/1.4922489	journal	June 2015
Analyses of the ScO− and ScO2− photoelectron spectra Gonzales, Jason M.; King, Rollin A.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 113, Issue 2 https://doi.org/10.1063/1.481832	journal	July 2000
Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO ₂ ) _n ^- ( n = 1−10) Using Photoelectron Spectroscopy Zhai, Hua-Jin; Wang, Lai-Sheng Journal of the American Chemical Society, Vol. 129, Issue 10 https://doi.org/10.1021/ja068601z	journal	March 2007
The GW -Method for Quantum Chemistry Applications: Theory and Implementation van Setten, M. J.; Weigend, F.; Evers, F. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300648t	journal	December 2012
Electronic structure of chromium oxides, CrOn− and CrOn (n=1–5) from photoelectron spectroscopy and density functional theory calculations Gutsev, G. L.; Jena, P.; Zhai, Hua-Jin The Journal of Chemical Physics, Vol. 115, Issue 17 https://doi.org/10.1063/1.1405438	journal	November 2001
A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO ₂ ⁻ Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-Tim Journal of Computational Chemistry, Vol. 30, Issue 3 https://doi.org/10.1002/jcc.21059	journal	February 2009
High-resolution anion photoelectron spectra of TiO2−, ZrO2−, and HfO2− obtained by slow electron velocity-map imaging Kim, Jongjin B.; Weichman, Marissa L.; Neumark, Daniel M. Physical Chemistry Chemical Physics, Vol. 15, Issue 48 https://doi.org/10.1039/c3cp54084g	journal	January 2013
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods Knight, Joseph W.; Wang, Xiaopeng; Gallandi, Lukas Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00871	journal	January 2016
Molecular Structures and Energetics of the (TiO ₂ ) _n ( n = 1−4) Clusters and Their Anions Li, Shenggang; Dixon, David A. The Journal of Physical Chemistry A, Vol. 112, Issue 29 https://doi.org/10.1021/jp800170q	journal	July 2008
Electronic structure of dye-sensitized TiO $_{2}$ clusters from many-body perturbation theory Marom, Noa; Moussa, Jonathan E.; Ren, Xinguo Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.245115	journal	December 2011
Assignment of photoelectron spectra of (TiO2)n with n=1–3 Liu, Yuzhen; Yuan, Yongbo; Wang, Zhoubin The Journal of Chemical Physics, Vol. 130, Issue 17 https://doi.org/10.1063/1.3126776	journal	May 2009
Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules Körbel, Sabine; Boulanger, Paul; Duchemin, Ivan Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct5003658	journal	August 2014
The vibrational spectrum of the MnO2− and MnO4− anions in solid argon Dong, Jian; Wang, Yun; Zhou, Mingfei Chemical Physics Letters, Vol. 364, Issue 5-6 https://doi.org/10.1016/s0009-2614(02)01381-7	journal	October 2002
The GW approximation: content, successes and limitations: The GW approximation Reining, Lucia Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 3 https://doi.org/10.1002/wcms.1344	journal	December 2017
molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M. Computer Physics Communications, Vol. 208 https://doi.org/10.1016/j.cpc.2016.06.019	journal	November 2016
Fully self-consistent solution of the Dyson equation using a plane-wave basis set Wang, Lin-Wang Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/physrevb.91.125135	journal	March 2015
Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2 Grein, Friedrich The Journal of Chemical Physics, Vol. 126, Issue 3 https://doi.org/10.1063/1.2429062	journal	January 2007
All-electron $G W$ methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules Ke, San-Huang Physical Review B, Vol. 84, Issue 20 https://doi.org/10.1103/PhysRevB.84.205415	journal	November 2011
Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn Hill, J. Grant; Platts, James A. The Journal of Chemical Physics, Vol. 128, Issue 4 https://doi.org/10.1063/1.2826348	journal	January 2008
Correction to Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Monoxides Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b01054	journal	October 2017
Explicitly Correlated Electrons in Molecules Hättig, Christof; Klopper, Wim; Köhn, Andreas Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200168z	journal	December 2011
Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter Green's function formalisms Faber, C.; Boulanger, P.; Attaccalite, C. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2013.0271	journal	March 2014
Do anionic titanium dioxide nano-clusters reach bulk band gap? A density functional theory study Qu, Zheng-Wang; Zhu, Hui Journal of Computational Chemistry https://doi.org/10.1002/jcc.21488	journal	January 2010
Practical GW scheme for electronic structure of 3 d -transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO− Byun, Young-Moo; Öğüt, Serdar The Journal of Chemical Physics, Vol. 151, Issue 13 https://doi.org/10.1063/1.5118671	journal	October 2019
Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach Boulanger, Paul; Jacquemin, Denis; Duchemin, Ivan Journal of Chemical Theory and Computation, Vol. 10, Issue 3 https://doi.org/10.1021/ct401101u	journal	February 2014
An electron spin resonance investigation of vanadium dioxide ( ⁵¹ V ¹⁶ O ₂ and ⁵¹ V ¹⁷ O ₂ ) and ⁵¹ V ¹⁷ O in neon matrices with preliminary assignments for VO ₃ and V ⁺ ₂ : Comparison with ab initio theoretical calculations Knight, Lon B.; Babb, Robert; Ray, Matthew The Journal of Chemical Physics, Vol. 105, Issue 23 https://doi.org/10.1063/1.472953	journal	December 1996
Benchmark of GW Approaches for the GW 100 Test Set Caruso, Fabio; Dauth, Matthias; van Setten, Michiel J. Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00774	journal	September 2016
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Quasi-Particle Self-Consistent GW for Molecules Kaplan, F.; Harding, M. E.; Seiler, C. Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.5b01238	journal	May 2016
The structures, electron affinities, and energetic stabilities of TiOn and TiOn− (n=1–3) Walsh, Mary B.; King, Rollin A.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478418	journal	March 1999
Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00304	journal	June 2015
Vibronic coupling effects on the structure and spectroscopy of neutral and charged TiO2 clusters Taylor, Daniel J.; Paterson, Martin J. Chemical Physics, Vol. 408 https://doi.org/10.1016/j.chemphys.2012.08.014	journal	October 2012
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach Blase, X.; Attaccalite, C. Applied Physics Letters, Vol. 99, Issue 17 https://doi.org/10.1063/1.3655352	journal	October 2011
Electronic structure of titanium oxide clusters: TiOy (y = 1−3) and (TiO2)n (n = 1−4) Wu, Hongbin; Wang, Lai‐Sheng The Journal of Chemical Physics, Vol. 107, Issue 20 https://doi.org/10.1063/1.475026	journal	November 1997
Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol Journal of Chemical Theory and Computation, Vol. 13, Issue 5 https://doi.org/10.1021/acs.jctc.7b00123	journal	April 2017
Franck-Condon simulation of the anion photoelectron spectroscopy of CrO2 by coherent state method Xu, Guohua; Yu, Feng Journal of Electron Spectroscopy and Related Phenomena, Vol. 205 https://doi.org/10.1016/j.elspec.2015.08.006	journal	November 2015
Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations Vyboishchikov, Sergei F.; Sauer, Joachim The Journal of Physical Chemistry A, Vol. 104, Issue 46 https://doi.org/10.1021/jp001936x	journal	November 2000
All-electron $G W$ +Bethe-Salpeter calculations on small molecules Hirose, Daichi; Noguchi, Yoshifumi; Sugino, Osamu Physical Review B, Vol. 91, Issue 20 https://doi.org/10.1103/physrevb.91.205111	journal	May 2015
Vibronic structure of VO ₂ probed by slow photoelectron velocity-map imaging spectroscopy Kim, Jongjin B.; Weichman, Marissa L.; Neumark, Daniel M. The Journal of Chemical Physics, Vol. 140, Issue 3 https://doi.org/10.1063/1.4861667	journal	January 2014
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg New Journal of Physics, Vol. 7 https://doi.org/10.1088/1367-2630/7/1/126	journal	January 2005
GW 100: A Plane Wave Perspective for Small Molecules Maggio, Emanuele; Liu, Peitao; van Setten, Michiel J. Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01150	journal	January 2017
Reactions of Laser-Ablated Vanadium Atoms with Dioxygen. Infrared Spectra of VO, VO ₂ , OOVO ₂ , and V ₂ O ₂ in Solid Argon Chertihin, George V.; Bare, William D.; Andrews, Lester The Journal of Physical Chemistry A, Vol. 101, Issue 28 https://doi.org/10.1021/jp970559u	journal	July 1997
GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes Wilhelm, Jan; Del Ben, Mauro; Hutter, Jürg Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00380	journal	July 2016
Modeling the Excited States of Biological Chromophores within Many-Body Green’s Function Theory Ma, Yuchen; Rohlfing, Michael; Molteni, Carla Journal of Chemical Theory and Computation, Vol. 6, Issue 1 https://doi.org/10.1021/ct900528h	journal	November 2009
GW 100: Benchmarking G ₀ W ₀ for Molecular Systems van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00453	journal	November 2015
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions Ren, Xinguo; Rinke, Patrick; Blum, Volker New Journal of Physics, Vol. 14, Issue 5 https://doi.org/10.1088/1367-2630/14/5/053020	journal	May 2012
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b00952	journal	February 2018
Benchmarking the Starting Points of the GW Approximation for Molecules Bruneval, Fabien; Marques, Miguel A. L. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300835h	journal	December 2012
Experimental and theoretical study of the photoelectron spectra of MnOx−(x=1–3) clusters Gutsev, Gennady L.; Rao, B. K.; Jena, P. The Journal of Chemical Physics, Vol. 113, Issue 4 https://doi.org/10.1063/1.481964	journal	July 2000
Infrared spectra and density functional calculations of the CrO2−, MoO2−, and WO2− molecular anions in solid neon Zhou, Mingfei; Andrews, Lester The Journal of Chemical Physics, Vol. 111, Issue 9 https://doi.org/10.1063/1.479721	journal	September 1999
Systematic Study of Oxo, Peroxo, and Superoxo Isomers of 3d-Metal Dioxides and Their Anions Gutsev, G. L.; Rao, B. K.; Jena, P. The Journal of Physical Chemistry A, Vol. 104, Issue 51 https://doi.org/10.1021/jp002252s	journal	December 2000
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory Baumeier, Björn; Andrienko, Denis; Ma, Yuchen Journal of Chemical Theory and Computation, Vol. 8, Issue 3 https://doi.org/10.1021/ct2008999	journal	February 2012
Real-Space Based Benchmark of G ₀ W ₀ Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering Gao, Weiwei; Chelikowsky, James R. Journal of Chemical Theory and Computation, Vol. 15, Issue 10 https://doi.org/10.1021/acs.jctc.9b00520	journal	August 2019
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy Golze, Dorothea; Dvorak, Marc; Rinke, Patrick Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00377	journal	July 2019
Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study Uzunova, Ellie L.; Mikosch, Hans; Nikolov, Georgi St. The Journal of Chemical Physics, Vol. 128, Issue 9 https://doi.org/10.1063/1.2831583	journal	March 2008
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Photoelectron spectra of copper oxide cluster anions from first principles methods Shi, Bin; Weissman, Shira; Bruneval, Fabien The Journal of Chemical Physics, Vol. 149, Issue 6 https://doi.org/10.1063/1.5038744	journal	August 2018
A photoelectron spectroscopic study of monovanadium oxide anions (VOx−, x=1–4) Wu, Hongbin; Wang, Lai-Sheng The Journal of Chemical Physics, Vol. 108, Issue 13 https://doi.org/10.1063/1.475966	journal	April 1998
Elucidating the Electronic Structures of the Ground States of the VO ₂ ^–/0 Clusters: Synergism between Computation and Experiment Hendrickx, Marc F. A.; Tran, Van Tan Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct500526m	journal	July 2014
Photoelectron Spectroscopy and Electronic Structure of ScO _n ^- ( n = 1−4) and YO _n ^- ( n = 1−5): Strong Electron Correlation Effects in ScO ^- and YO ^- Wu, Hongbin; Wang, Lai-Sheng The Journal of Physical Chemistry A, Vol. 102, Issue 46 https://doi.org/10.1021/jp982588q	journal	November 1998

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Title: Photoelectron spectra of early 3 d -transition metal dioxide molecular anions from GW calculations

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