A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine
Abstract
Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic nitride endohedral C80 fullerenes have greater absorption coefficients in the visible region and electron-accepting abilities similar to C60, which can allow for higher efficiencies in OPV devices. Here, we have investigated the ground and charge transfer excited states of two co-facial donor–acceptor (D–A) molecular conjugates formed by the non-covalent coupling of trimetallic nitride endohedral fullerene (Sc3N@Ih–C80) with metal-free (H2Pc) and zinc-phthalocyanine (ZnPc) chromophores using DFT calculations. The charge transfer (CT) excitation energies are calculated using the perturbative delta-SCF method that enforces orthogonality between the ground and excited states. The binding energies calculated using the PBE and DFT-D3 methods indicate that the dispersion effects play an important role in the stabilization of these complexes. The ground state dipole moment of the Sc3N@C80–H2Pc dyad is much larger than that of Sc3N@C80–ZnPc, but this is reversed in the excited state where the dipole moment of Sc3N@C80–ZnPc increases significantly. The lowest few excitation energies in the gas phase for the two complexes are very close, in the range of 1.51–2.66 eV for Sc3N@C80–ZnPc and 1.51–2.71 eV for the Sc3N@C80–H2Pc complex. However, the lower ionization potential and lowermore »
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1544211
- Alternate Identifier(s):
- OSTI ID: 1476368
- Grant/Contract Number:
- SC0006818; SC0002168; TG-DMR090071; SC0006818 and DE-SC0002168
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 20; Journal Issue: 40; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., and Baruah, Tunna. A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine. United States: N. p., 2018.
Web. doi:10.1039/C8CP03849J.
Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., & Baruah, Tunna. A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine. United States. https://doi.org/10.1039/C8CP03849J
Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., and Baruah, Tunna. Fri .
"A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine". United States. https://doi.org/10.1039/C8CP03849J. https://www.osti.gov/servlets/purl/1544211.
@article{osti_1544211,
title = {A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine},
author = {Amerikheirabadi, Fatemeh and Diaz, Carlos and Mohan, Neetha and Zope, Rajendra R. and Baruah, Tunna},
abstractNote = {Endohedral metallofullerenes and phthalocyanine derivatives are recognized as excellent active materials in organic photovoltaics (OPVs). The tri-metallic nitride endohedral C80 fullerenes have greater absorption coefficients in the visible region and electron-accepting abilities similar to C60, which can allow for higher efficiencies in OPV devices. Here, we have investigated the ground and charge transfer excited states of two co-facial donor–acceptor (D–A) molecular conjugates formed by the non-covalent coupling of trimetallic nitride endohedral fullerene (Sc3N@Ih–C80) with metal-free (H2Pc) and zinc-phthalocyanine (ZnPc) chromophores using DFT calculations. The charge transfer (CT) excitation energies are calculated using the perturbative delta-SCF method that enforces orthogonality between the ground and excited states. The binding energies calculated using the PBE and DFT-D3 methods indicate that the dispersion effects play an important role in the stabilization of these complexes. The ground state dipole moment of the Sc3N@C80–H2Pc dyad is much larger than that of Sc3N@C80–ZnPc, but this is reversed in the excited state where the dipole moment of Sc3N@C80–ZnPc increases significantly. The lowest few excitation energies in the gas phase for the two complexes are very close, in the range of 1.51–2.66 eV for Sc3N@C80–ZnPc and 1.51–2.71 eV for the Sc3N@C80–H2Pc complex. However, the lower ionization potential and lower exciton binding energy make the Sc3N@C80–ZnPc dyad a better candidate for OPVs as compared to the Sc3N@C80–H2Pc dyad.},
doi = {10.1039/C8CP03849J},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 40,
volume = 20,
place = {United States},
year = {Fri Sep 14 00:00:00 EDT 2018},
month = {Fri Sep 14 00:00:00 EDT 2018}
}
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Works referenced in this record:
Comparative Study of M3EH−PPV-Based Bilayer Photovoltaic Devices
journal, June 2006
- Kietzke, Thomas; Egbe, Daniel A. M.; Hörhold, Hans-Heinrich
- Macromolecules, Vol. 39, Issue 12
First-principles investigation on the electronic structures of intercalated fullerenes M3N@C80 (M=Sc, Y, and lanthanides)
journal, August 2008
- Zhu, Y.; Li, Y.; Yang, Z. Q.
- Chemical Physics Letters, Vol. 461, Issue 4-6
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Low-Bandgap Near-IR Conjugated Polymers/Molecules for Organic Electronics
journal, August 2015
- Dou, Letian; Liu, Yongsheng; Hong, Ziruo
- Chemical Reviews, Vol. 115, Issue 23
Photoinduced Charge Generation and Recombination Dynamics in Model Donor/Acceptor Pairs for Organic Solar Cell Applications: A Full Quantum-Chemical Treatment
journal, April 2005
- Lemaur, Vincent; Steel, Michelle; Beljonne, David
- Journal of the American Chemical Society, Vol. 127, Issue 16
Photovoltaic effects of metalfree and zinc phthalocyanines. I. Dark electrical properties of rectifying cells
journal, October 1978
- Fan, Fu‐Ren; Faulkner, Larry R.
- The Journal of Chemical Physics, Vol. 69, Issue 7
Charge Transfer in Sapphyrin−Fullerene Hybrids Employing Dendritic Ensembles †
journal, November 2010
- Grimm, Bruno; Karnas, Elizabeth; Brettreich, Michael
- The Journal of Physical Chemistry B, Vol. 114, Issue 45
An Endohedral Metallofullerene as a Pure Electron Donor: Intramolecular Electron Transfer in Donor–Acceptor Conjugates of La 2 @C 80 and 11,11,12,12-Tetracyano-9,10-anthra- p -quinodimethane (TCAQ)
journal, November 2012
- Takano, Yuta; Obuchi, Shota; Mizorogi, Naomi
- Journal of the American Chemical Society, Vol. 134, Issue 47
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption
journal, January 2012
- Li, Yongfang
- Accounts of Chemical Research, Vol. 45, Issue 5
Long-Lived Charge Separation and Applications in Artificial Photosynthesis
journal, April 2014
- Fukuzumi, Shunichi; Ohkubo, Kei; Suenobu, Tomoyoshi
- Accounts of Chemical Research, Vol. 47, Issue 5
Phthalocyanine-C 60 composites as improved photoreceptor materials?
journal, August 1998
- Kessler, B.
- Applied Physics A: Materials Science & Processing, Vol. 67, Issue 2
Synthesis and photophysical properties of a hydrogen-bonded phthalocyanine–perylenediimideassembly
journal, January 2010
- Seitz, Wolfgang; Jiménez, Ángel J.; Carbonell, Esther
- Chem. Commun., Vol. 46, Issue 1
Synthesis, Characterization, and Photoinduced Energy and Electron Transfer in a Supramolecular Tetrakis (Ruthenium(II) Phthalocyanine) Perylenediimide Pentad
journal, March 2011
- Jiménez, Angel J.; Grimm, Bruno; Gunderson, Victoria L.
- Chemistry - A European Journal, Vol. 17, Issue 18
Intramolecular Electron Transfers in Donor/Acceptor Linked Molecules Based on Endohedral Lanthanide Metallofullerenes
journal, January 2014
- Takano, Yuta
- Fullerenes, Nanotubes and Carbon Nanostructures, Vol. 22, Issue 1-3
Very Long-Lived Photoinduced Charge-Separated States of Triphenylamine–Naphthalenediimide Dyads in Polymer Matrices
journal, October 2016
- Kimoto, Kenshi; Satoh, Tsubasa; Iwamura, Munetaka
- The Journal of Physical Chemistry A, Vol. 120, Issue 41
Photoinduced Charge Transfer and Electrochemical Properties of Triphenylamine I h -Sc 3 N@C 80 Donor−Acceptor Conjugates
journal, June 2009
- Pinzón, Julio R.; Gasca, Diana C.; Sankaranarayanan, Shankara G.
- Journal of the American Chemical Society, Vol. 131, Issue 22
Junction Formation by Doping in H 2 Pc:C 60 Co-Evaporated Films for Solar Cell Application
journal, January 2013
- Kubo, Masayuki; Shinmura, Yusuke; Ishiyama, Norihiro
- Molecular Crystals and Liquid Crystals, Vol. 581, Issue 1
The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C 80 (I h ) fullerenes–Zn-tetraphenyl porphyrin dyads
journal, January 2015
- Basurto, Luis; Amerikheirabadi, Fatemeh; Zope, Rajendra
- Physical Chemistry Chemical Physics, Vol. 17, Issue 8
The Relation Between Open-Circuit Voltage and the Onset of Photocurrent Generation by Charge-Transfer Absorption in Polymer : Fullerene Bulk Heterojunction Solar Cells: Photocurrent generation by charge-transfer absorption
journal, July 2008
- Vandewal, Koen; Gadisa, Abay; Oosterbaan, Wibren D.
- Advanced Functional Materials, Vol. 18, Issue 14
Tuning intramolecular electron and energy transfer processes in novel conjugates of La 2 @C 80 and electron accepting subphthalocyanines
journal, January 2015
- Feng, Lai; Rudolf, Marc; Trukhina, Olga
- Chemical Communications, Vol. 51, Issue 2
Enhanced binding strengths of acyclic porphyrin hosts with endohedral metallofullerenes
journal, January 2011
- Grimm, Bruno; Schornbaum, Julia; Cardona, Claudia M.
- Chemical Science, Vol. 2, Issue 8
Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods
journal, January 2000
- Pederson, M. R.; Porezag, D. V.; Kortus, J.
- physica status solidi (b), Vol. 217, Issue 1
Charge transfer excitations in cofacial fullerene-porphyrin complexes
journal, August 2012
- Zope, Rajendra R.; Olguin, Marco; Baruah, Tunna
- The Journal of Chemical Physics, Vol. 137, Issue 8
Photoinduced Electron Transfer from Phthalocyanines to Fullerenes (C 60 and C 70 )
journal, October 1997
- Nojiri, Tatsuya; Alam, Maksudul M.; Konami, Hideo
- The Journal of Physical Chemistry A, Vol. 101, Issue 43
Unexpected Chemical and Electrochemical Properties of M 3 N@C 80 (M = Sc, Y, Er)
journal, May 2006
- Cardona, Claudia M.; Elliott, Bevan; Echegoyen, Luis
- Journal of the American Chemical Society, Vol. 128, Issue 19
Photoelectron spectroscopy of phthalocyanine vapors
journal, March 1979
- Berkowitz, J.
- The Journal of Chemical Physics, Vol. 70, Issue 6
Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency
journal, March 2006
- Scharber, M. C.; Mühlbacher, D.; Koppe, M.
- Advanced Materials, Vol. 18, Issue 6, p. 789-794
Utilization of Sc 3 N@C 80 in long-range charge transfer reactions
journal, January 2011
- Wolfrum, Silke; Pinzón, Julio R.; Molina-Ontoria, Agustin
- Chem. Commun., Vol. 47, Issue 8
Accurate forces in a local-orbital approach to the local-density approximation
journal, August 1990
- Jackson, Koblar; Pederson, Mark R.
- Physical Review B, Vol. 42, Issue 6
The Energy of Charge‐Transfer States in Electron Donor–Acceptor Blends: Insight into the Energy Losses in Organic Solar Cells
journal, June 2009
- Veldman, Dirk; Meskers, Stefan C. J.; Janssen, René A. J.
- Advanced Functional Materials, Vol. 19, Issue 12
Sc3N@C80-Ferrocene Electron-Donor/Acceptor Conjugates as Promising Materials for Photovoltaic Applications
journal, May 2008
- Pinzón, Julio R.; Plonska-Brzezinska, Marta E.; Cardona, Claudia M.
- Angewandte Chemie International Edition, Vol. 47, Issue 22
Synthesis and Charge-Transfer Chemistry of La 2 @ I h -C 80 /Sc 3 N@ I h -C 80 −Zinc Porphyrin Conjugates: Impact of Endohedral Cluster
journal, May 2011
- Feng, Lai; Gayathri Radhakrishnan, Shankara; Mizorogi, Naomi
- Journal of the American Chemical Society, Vol. 133, Issue 19
Efficient organic solar cells processed from hydrocarbon solvents
journal, January 2016
- Zhao, Jingbo; Li, Yunke; Yang, Guofang
- Nature Energy, Vol. 1, Issue 2
Long-lived photoinduced polaron formation in conjugated polyelectrolyte-fullerene assemblies
journal, June 2015
- Huber, R. C.; Ferreira, A. S.; Thompson, R.
- Science, Vol. 348, Issue 6241
High-Performance Ternary Organic Solar Cell Enabled by a Thick Active Layer Containing a Liquid Crystalline Small Molecule Donor
journal, February 2017
- Zhang, Guichuan; Zhang, Kai; Yin, Qingwu
- Journal of the American Chemical Society, Vol. 139, Issue 6
Reversible zinc phthalocyanine fullerene ensembles
journal, January 2002
- Guldi, Dirk M.; Ramey, Jeff; Martínez-Díaz, M. Victoria
- Chem. Commun., Issue 23
Photovoltaic properties of metal‐free phthalocyanines. I. Al/H 2 Pc Schottky barrier solar cells
journal, August 1979
- Loutfy, Rafik O.; Sharp, James H.
- The Journal of Chemical Physics, Vol. 71, Issue 3
Isolation and Characterisation of Two Sc3N@C80 Isomers
journal, September 2004
- Krause, Matthias; Dunsch, Lothar
- ChemPhysChem, Vol. 5, Issue 9
Pathways to a New Efficiency Regime for Organic Solar Cells
journal, May 2012
- Koster, L. Jan Anton; Shaheen, Sean E.; Hummelen, Jan C.
- Advanced Energy Materials, Vol. 2, Issue 10
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Synthesis and Electrochemical Properties of Phthalocyanine–Fullerene Hybrids
journal, October 2000
- Gouloumis, Andreas; Liu, Shen-Gao; Sastre, Ángela
- Chemistry - A European Journal, Vol. 6, Issue 19
Tuning Conversion Efficiency in Metallo Endohedral Fullerene-Based Organic Photovoltaic Devices
journal, July 2009
- Ross, Russel B.; Cardona, Claudia M.; Swain, Francis B.
- Advanced Functional Materials, Vol. 19, Issue 14
Hydrogen-Bonding Motifs in Fullerene Chemistry
journal, August 2005
- Sánchez, Luis; Martín, Nazario; Guldi, Dirk M.
- Angewandte Chemie International Edition, Vol. 44, Issue 34
Bidirectional Electron Transfer Capability in Phthalocyanine–Sc 3 N@ I h –C 80 Complexes
journal, September 2015
- Trukhina, Olga; Rudolf, Marc; Bottari, Giovanni
- Journal of the American Chemical Society, Vol. 137, Issue 40
Charge-transfer states in strongly coupled phthalocyanine fullerene ensembles
journal, January 2002
- Guldi, Dirk M.; Gouloumis, Andreas; Vázquez, Purificación
- Chem. Commun., Issue 18
Pseudoenergies for simulations on metallic systems
journal, March 1991
- Pederson, Mark R.; Jackson, Koblar A.
- Physical Review B, Vol. 43, Issue 9
Solution-processed organic tandem solar cells with power conversion efficiencies >12%
journal, December 2016
- Li, Miaomiao; Gao, Ke; Wan, Xiangjian
- Nature Photonics, Vol. 11, Issue 2
Self-Assembly, Host–Guest Chemistry, and Photophysical Properties of Subphthalocyanine-Based Metallosupramolecular Capsules
journal, May 2013
- Sánchez-Molina, Irene; Grimm, Bruno; Krick Calderon, Rafael M.
- Journal of the American Chemical Society, Vol. 135, Issue 28
Donor−Acceptor Conjugates of Lanthanum Endohedral Metallofullerene and π-Extended Tetrathiafulvalene
journal, June 2010
- Takano, Yuta; Herranz, M. Ángeles; Martín, Nazario
- Journal of the American Chemical Society, Vol. 132, Issue 23
Fluorination-enabled optimal morphology leads to over 11% efficiency for inverted small-molecule organic solar cells
journal, December 2016
- Deng, Dan; Zhang, Yajie; Zhang, Jianqi
- Nature Communications, Vol. 7, Issue 1
Optimization of Gaussian basis sets for density-functional calculations
journal, October 1999
- Porezag, Dirk; Pederson, Mark R.
- Physical Review A, Vol. 60, Issue 4
A Paradigmatic Change: Linking Fullerenes to Electron Acceptors
journal, July 2012
- Feng, Lai; Rudolf, Marc; Wolfrum, Silke
- Journal of the American Chemical Society, Vol. 134, Issue 29
On the calculation of multiplet energies by the hartree-fock-slater method
journal, January 1977
- Ziegler, Tom; Rauk, Arvi; Baerends, Evert J.
- Theoretica Chimica Acta, Vol. 43, Issue 3
Bowl-shape electron donors with absorptions in the visible range of the solar spectrum and their supramolecular assemblies with C 60
journal, January 2012
- Isla, Helena; Grimm, Bruno; Pérez, Emilio M.
- Chem. Sci., Vol. 3, Issue 2
Enhanced Photovoltaic Performance in Fullerene:Phthalocyanine Codeposited Films Deposited on Heated Substrate
journal, July 2004
- Suemori, Kouji; Miyata, Takahiro; Hiramoto, Masahiro
- Japanese Journal of Applied Physics, Vol. 43, Issue No. 8A
Weak intrinsic charge transfer complexes: A new route for developing wide spectrum organic photovoltaic cells
journal, January 2002
- Ruani, G.; Fontanini, C.; Murgia, M.
- The Journal of Chemical Physics, Vol. 116, Issue 4
Self-Assembling Depsipeptide Dendrimers and Dendritic Fullerenes with New cis- and trans-Symmetric Hamilton Receptor Functionalized Zn-Porphyrins: Synthesis, Photophysical Properties and Cooperativity Phenomena
journal, July 2010
- Maurer, Katja; Grimm, Bruno; Wessendorf, Florian
- European Journal of Organic Chemistry, Vol. 2010, Issue 26
Molecular Compounds and their Spectra. III. The Interaction of Electron Donors and Acceptors
journal, July 1952
- Mulliken, Robert S.
- The Journal of Physical Chemistry, Vol. 56, Issue 7
Electron affinity of some trimetallic nitride and conventional metallofullerenes
journal, February 2002
- Ioffe, I. N.; Ievlev, A. S.; Boltalina, O. V.
- International Journal of Mass Spectrometry, Vol. 213, Issue 2-3
What determines the performance of metal phthalocyanines (MPc, M=Zn, Cu, Ni, Fe) in organic heterojunction solar cells? A combined experimental and theoretical investigation
journal, March 2010
- Bruder, Ingmar; Schöneboom, Jan; Dinnebier, Robert
- Organic Electronics, Vol. 11, Issue 3
A Pirouette on a Metallofullerene Sphere: Interconversion of Isomers of N -Tritylpyrrolidino I h Sc 3 N@C 80
journal, May 2006
- Cai, Ting; Slebodnick, Carla; Xu, Liaosa
- Journal of the American Chemical Society, Vol. 128, Issue 19
Endohedral fullerenes for organic photovoltaic devices
journal, February 2009
- Ross, Russel B.; Cardona, Claudia M.; Guldi, Dirk M.
- Nature Materials, Vol. 8, Issue 3
Synthesis and Photophysical Properties of a Sc 3 N@C 80 -Corrole Electron Donor-Acceptor Conjugate
journal, November 2014
- Liu, Bin; Fang, Hongyun; Li, Xiaofang
- Chemistry - A European Journal, Vol. 21, Issue 2
Toward Solution-Processed High-Performance Polymer Solar Cells: from Material Design to Device Engineering
journal, September 2016
- Zhang, Kai; Hu, Zhicheng; Sun, Chen
- Chemistry of Materials, Vol. 29, Issue 1
Origin of the Open Circuit Voltage of Plastic Solar Cells
journal, October 2001
- Brabec, C. J.; Cravino, A.; Meissner, D.
- Advanced Functional Materials, Vol. 11, Issue 5
DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C 60 Molecular Triad
journal, March 2009
- Baruah, Tunna; Pederson, Mark R.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 4
Variational mesh for quantum-mechanical simulations
journal, April 1990
- Pederson, Mark R.; Jackson, Koblar A.
- Physical Review B, Vol. 41, Issue 11
Small-bandgap endohedral metallofullerenes in high yield and purity
journal, September 1999
- Stevenson, S.; Rice, G.; Glass, T.
- Nature, Vol. 401, Issue 6748
Unusually Long-Lived Photocharges in Helical Organic Semiconductor Nanostructures
journal, August 2018
- Hafner, Regina J.; Tian, Liangfei; Brauer, Jan C.
- ACS Nano, Vol. 12, Issue 9
Bonding within the Endohedral Fullerenes Sc 3 N@C 78 and Sc 3 N@C 80 as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc 3 N@C 78 }·Co(OEP)}·1.5(C 6 H 6 )·0.3(CHCl 3 )
journal, December 2002
- Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.
- The Journal of Physical Chemistry A, Vol. 106, Issue 51
Charge transfer excited state energies by perturbative delta self consistent field method
journal, August 2012
- Baruah, Tunna; Olguin, Marco; Zope, Rajendra R.
- The Journal of Chemical Physics, Vol. 137, Issue 8
Endohedral Fullerenes
journal, May 2013
- Popov, Alexey A.; Yang, Shangfeng; Dunsch, Lothar
- Chemical Reviews, Vol. 113, Issue 8
Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin/C 60 dyads
journal, February 2013
- Olguin, Marco; Zope, Rajendra R.; Baruah, Tunna
- The Journal of Chemical Physics, Vol. 138, Issue 7
A Metallofullerene Electron Donor that Powers an Efficient Spin Flip in a Linear Electron Donor–Acceptor Conjugate
journal, July 2013
- Rudolf, Marc; Feng, Lai; Slanina, Zdenek
- Journal of the American Chemical Society, Vol. 135, Issue 30
Metal Nitride Cluster Fullerenes: Their Current State and Future Prospects
journal, August 2007
- Dunsch, Lothar; Yang, Shangfeng
- Small, Vol. 3, Issue 8
Sc3N@C80-Ferrocene Electron-Donor/Acceptor Conjugates as Promising Materials for Photovoltaic Applications
journal, May 2008
- Pinzón, Julio R.; Plonska-Brzezinska, Marta E.; Cardona, Claudia M.
- Angewandte Chemie, Vol. 120, Issue 22
Hydrogen-Bonding Motifs in Fullerene Chemistry
journal, November 2005
- Sanchez, Luis; Martin, Nazario; Guldi, Dirk M.
- ChemInform, Vol. 36, Issue 47
Synthesis and Electrochemical Properties of Phthalocyanine–Fullerene Hybrids
journal, September 2000
- Gouloumis, Andreas; Liu, Shen-Gao; Sastre, Ángela
- Chemistry – A European Journal, Vol. 6, Issue 19
Works referencing / citing this record:
Charge transfer excitation energies from ground state density functional theory calculations
journal, April 2019
- Mei, Yuncai; Yang, Weitao
- The Journal of Chemical Physics, Vol. 150, Issue 14
Charge Transfer Excitation Energies From Ground State Density Functional Theory Calculations
text, January 2019
- Mei, Yuncai; Yang, Weitao
- arXiv