A compact model system for electron–phonon calculations in discotic materials

Autor:	Stephen J. Picken, Fokko M. Mulder, Arek Kotlewski, Olga Kruglova, Gordon J. Kearley, Stewart F. Parker, Mark R. Johnson
Rok vydání:	2006
Předmět:	Coupling Ab initio quantum chemistry methods Chemistry Excited state General Physics and Astronomy Infrared spectroscopy Relaxation (physics) Electronic structure Physical and Theoretical Chemistry Atomic physics Spectroscopy Inelastic neutron scattering
Zdroj:	Chemical Physics. 330:360-364
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2006.09.006
Popis:	Electron–phonon coupling underlies the unwanted rapid relaxation of electrically excited states in potential organic solar-cell materials. A compact model for the vibrational dynamics of 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6) is derived from the combined use of inelastic neutron scattering (INS) spectroscopy and first-principles calculations. Because this model reproduces the essential features of the vibrational dynamics and electronic structure on the aromatic core of HAT6 it can be used as a basis for future calculations of the relaxation mechanisms of the electronically excited states.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9556b8e54cf037b20bde459d2a25bbf8 https://doi.org/10.1016/j.chemphys.2006.09.006 Zobrazit plný text záznamu Full Text from ScienceDirect