Vibronic coupling in the ground state of oligoacene cations: The performance of range-separated hybrid density functionals

Journal of Physical Chemistry C

Volumn 118, Issue 1, 2014, Pages 154-158

  Zhang, Cai Rong ^a,b   Coropceanu, Veaceslav ^a   Sears, John S ^a   Brédas, Jean Luc ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b LANZHOU UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP CALCULATIONS; COUPLING CONSTANTS; DENSITY FUNCTIONALS; HOLE TRANSPORTS; RELAXATION ENERGIES; VIBRATIONAL MODES; VIBRATIONAL STRUCTURES; VIBRONIC COUPLING;

IONIZATION OF GASES; NAPHTHALENE; POSITIVE IONS; SEMICONDUCTING ORGANIC COMPOUNDS; ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY;

GROUND STATE;

EID: 84892614817     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4095326     Document Type: Article

References (36)

1. Coropceanu, V.; Cornil, J.; da Silva Filho, D. A.; Olivier, Y.; Silbey, R.; Brédas, J. L. Charge Transport in Organic Semiconductors Chem. Rev. 2007, 107, 926-952
2. Coropceanu, V.; Li, Y.; Yi, Y. P.; Zhu, L. Y.; Brédas, J. L. Intrinsic Charge Transport in Single Crystals of Organic Molecular Semiconductors: A Theoretical Perspective MRS Bull. 2013, 38, 57-64
3. Girlando, A.; Grisanti, L.; Masino, M.; Bilotti, I.; Brillante, A.; Della Valle, R. G.; Venuti, E. Peierls and Holstein Carrier-Phonon Coupling in Crystalline Rubrene Phys. Rev. B 2010, 82, 035208
4. Wang, L. J.; Peng, Q.; Li, Q. K.; Shuai, Z. Roles of Inter- and Intramolecular Vibrations and Band-Hopping Crossover in the Charge Transport in Naphthalene Crystal J. Chem. Phys. 2007, 127, 044506
5. Troisi, A.; Orlandi, G. Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder Phys. Rev. Lett. 2006, 96, 086601
6. Martinelli, N. G.; Ide, J.; Sanchez-Carrera, R. S.; Coropceanu, V.; Brédas, J. L.; Ducasse, L.; Castet, F.; Cornil, J.; Beljonne, D. Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals J. Phys. Chem. C 2010, 114, 20678-20685
7. McMahon, D. P.; Troisi, A. Evaluation of the External Reorganization Energy of Polyacenes J. Phys. Chem. Lett. 2010, 1, 941-946
8. Malagoli, M.; Coropceanu, V.; da Silva, D. A.; Brédas, J. L. A Multimode Analysis of the Gas-Phase Photoelectron Spectra in Oligoacenes J. Chem. Phys. 2004, 120, 7490-7496
9. Kato, T.; Yamabe, T. Electron-Phonon Interactions in the Monoanions of Fluoroacenes J. Chem. Phys. 2003, 119, 11318-11328
10. Kato, T.; Yamabe, T. Vibronic Interactions and Superconductivity in Acene Anions and Cations J. Chem. Phys. 2001, 115, 8592-8602
11. Gruhn, N. E.; da Silva Filho, D. A.; Bill, T. G.; Malagoli, M.; Coropceanu, V.; Kahn, A.; Brédas, J. L. The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport J. Am. Chem. Soc. 2002, 124, 7918-7919
12. Coropceanu, V.; Malagoli, M.; da Silva Filho, D. A.; Gruhn, N. E.; Bill, T. G.; Brédas, J. L. Hole- and Electron-Vibrational Couplings in Oligoacene Crystals: Intramolecular Contributions Phys. Rev. Lett. 2002, 89, 275503
13. Sanchez-Carrera, R. S.; Coropceanu, V.; da Silva Filho, D. A.; Friedlein, R.; Osikowicz, W.; Murdey, R.; Suess, C.; Salaneck, W. R.; Brédas, J. L. Vibronic Coupling in the Ground and Excited States of Oligoacene Cations J. Phys. Chem. B 2006, 110, 18904-18911
14. da Silva Filho, D. A.; Coropceanu, V.; Gruhn, N. E.; Neto, P. H. D.; Brédas, J. L. Intramolecular Reorganization Energy in Zinc Phthalocyanine and Its Fluorinated Derivatives: A Joint Experimental and Theoretical Study Chem. Commun. 2013, 49, 6069-6071
15. Ueno, N.; Kera, S. Electron Spectroscopy of Functional Organic Thin Films: Deep Insights into Valence Electronic Structure in Relation to Charge Transport Property Prog. Surf. Sci. 2008, 83, 490-557
16. Sutton, C.; Sears, J. S.; Coropceanu, V.; Brédas, J. L. Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors J. Phys. Chem. Lett. 2013, 4, 919-924
17. Leininger, T.; Stoll, H.; Werner, H. J.; Savin, A. Combining Long-Range Configuration Interaction with Short-Range Density Functionals Chem. Phys. Lett. 1997, 275, 151-160
18. Baer, R.; Neuhauser, D. Density Functional Theory with Correct Long-Range Asymptotic Behavior Phys. Rev. Lett. 2005, 94, 043002
19. Zheng, S. H.; Geva, E.; Dunietz, B. D. Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models J. Chem. Theory Comput. 2013, 9, 1125-1131
20. Refaely-Abramson, S.; Sharifzadeh, S.; Govind, N.; Autschbach, J.; Neaton, J. B.; Baer, R.; Kronik, L. Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional Phys. Rev. Lett. 2012, 109, 226405
21. Karolewski, A.; Stein, T.; Baer, R.; Kummel, S. Communication: Tailoring the Optical Gap in Light-Harvesting Molecules J. Chem. Phys. 2011, 134, 151101
22. Sears, J. S.; Koerzdoerfer, T.; Zhang, C.-R.; Brédas, J. L. Orbital Instabilities and Triplet States from Time-Dependent Density Functional Theory and Long-Range Corrected Functionals J. Chem. Phys. 2011, 135, 151103
23. Refaely-Abramson, S.; Baer, R.; Kronik, L. Fundamental and Excitation Gaps in Molecules of Relevance for Organic Photovoltaics from an Optimally Tuned Range-Separated Hybrid Functional Phys. Rev. B 2011, 84, 075144
24. Karolewski, A.; Kronik, L.; Kuemmel, S. Using Optimally Tuned Range Separated Hybrid Functionals in Ground-State Calculations: Consequences and Caveats J. Chem. Phys. 2013, 138, 204115
25. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
26. Becke, A. D. Density-Functional Thermochemistry 0.3. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
27. Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density Phys. Rev. B 1988, 37, 785-789
28. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. A Long-Range-Corrected Time-Dependent Density Functional Theory J. Chem. Phys. 2004, 120, 8425-8433
29. Vydrov, O. A.; Heyd, J.; Krukau, A. V.; Scuseria, G. E. Importance of Short-Range Versus Long-Range Hartree-Fock Exchange for the Performance of Hybrid Density Functionals J. Chem. Phys. 2006, 125, 074106
30. Vydrov, O. A.; Scuseria, G. E. Assessment of a Long-Range Corrected Hybrid Functional J. Chem. Phys. 2006, 125, 234109
31. Vydrov, O. A.; Scuseria, G. E.; Perdew, J. P. Tests of Functionals for Systems with Fractional Electron Number J. Chem. Phys. 2007, 126, 154109
32. Chai, J. D.; Head-Gordon, M. Systematic Optimization of Long-Range Corrected Hybrid Density Functionals J. Chem. Phys. 2008, 128, 084106
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
34. Brédas, J. L.; Beljonne, D.; Coropceanu, V.; Cornil, J. Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture Chem. Rev. 2004, 104, 4971-5004
35. Reimers, J. R. A Practical Method for the Use of Curvilinear Coordinates in Calculations of Normal-Mode-Projected Displacements and Duschinsky Rotation Matrices for Large Molecules J. Chem. Phys. 2001, 115, 9103-9109
36. Körzdörfer, T.; Sears, J. S.; Sutton, C.; Brédas, J. L. Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length J. Chem. Phys. 2011, 135, 204107