Electronic and optical properties of the five most stable C96 isomers

Ming Qian Wang; Xin Zhou; Wei Quan Tian; John D. Goddard

doi:10.1016/j.cplett.2015.02.024

Electronic and optical properties of the five most stable C₉₆ isomers

Ming Qian Wang
, Xin Zhou^*
, Wei Quan Tian
, John D. Goddard

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Harbin Institute of Technology
University of Guelph

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	64-68
Number of pages	5
Journal	Chemical Physics Letters
Volume	625
DOIs	https://doi.org/10.1016/j.cplett.2015.02.024
State	Published - 1 Apr 2015

Access to Document

10.1016/j.cplett.2015.02.024

Cite this

@article{614dcdce4554418cbe2347937baaecfc,

title = "Electronic and optical properties of the five most stable C96 isomers",

abstract = "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.",

author = "Wang, \{Ming Qian\} and Xin Zhou and Tian, \{Wei Quan\} and Goddard, \{John D.\}",

year = "2015",

month = apr,

day = "1",

doi = "10.1016/j.cplett.2015.02.024",

language = "英语",

volume = "625",

pages = "64--68",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Electronic and optical properties of the five most stable C96 isomers

AU - Wang, Ming Qian

AU - Zhou, Xin

AU - Tian, Wei Quan

AU - Goddard, John D.

PY - 2015/4/1

Y1 - 2015/4/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84924420683

U2 - 10.1016/j.cplett.2015.02.024

DO - 10.1016/j.cplett.2015.02.024

M3 - 文章

AN - SCOPUS:84924420683

SN - 0009-2614

VL - 625

SP - 64

EP - 68

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Electronic and optical properties of the five most stable C₉₆ isomers

Abstract

Access to Document

Other files and links

Fingerprint

Cite this