Electronic and optical properties of the five most stable C96 isomers

•Relationship between the electronic structures and UV spectra of C96 isomers.•The NLO responses of C96 isomers under an external field.•Show averaged NLO responses of the C96 isomers at different temperatures. Electronic spectra, and the nonlinear optical (NLO) properties of five isomers of C96 wer...

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Bibliographic Details
Published in:Chemical physics letters 2015-04, Vol.625, p.64-68
Main Authors: Wang, Ming Qian, Zhou, Xin, Tian, Wei Quan, Goddard, John D.
Format: Article
Language:English
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Summary:•Relationship between the electronic structures and UV spectra of C96 isomers.•The NLO responses of C96 isomers under an external field.•Show averaged NLO responses of the C96 isomers at different temperatures. 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 500nm. 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2015.02.024