Electronic and optical properties of the five most stable C96 isomers

Autor:	Xin Zhou, Ming Qian Wang, John D. Goddard, Wei Quan Tian
Rok vydání:	2015
Předmět:	Nonlinear optical Chemistry Computational chemistry General Physics and Astronomy External field Density functional theory Physical and Theoretical Chemistry Molecular physics Spectral line
Zdroj:	Chemical Physics Letters. 625:64-68
ISSN:	0009-2614
Popis:	Electronic spectra, and the nonlinear optical (NLO) properties of five isomers of C96 were investigated using density functional theory and semi-empirical methods. The simulated electronic spectra of C2:181, C1:144, C1:145, and C2:176 have strong absorptions above 500 nm. The electronic spectra of C1:144, C1:145, and C2:176 are similar. The third-order NLO properties of the isomers were analyzed under an external field. Small structural differences between C1:144 and C1:145 result in NLO responses that occur at different external fields. Entropy effects on the NLO properties are significant. The NLO responses of the five most stable isomers differ in the concentration averaged sample.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0c29bc46f0fd46c3dc180ae5f8209f3f https://doi.org/10.1016/j.cplett.2015.02.024 Zobrazit plný text záznamu Full Text from ScienceDirect