Eur. Phys. J. D (2015) 69: 69
https://doi.org/10.1140/epjd/e2015-50789-0

Regular Article

One- and two-photon absorptions of the C and CSi fullerenes in gas phase and solution

Institute of Physical Chemistry, College of Chemistry and Life Sciences, Zhejiang Normal University, Zhejiang, Jinhua 321004, P.R. China

^a e-mail: lyzhao@zjnu.cn

Received: 5 November 2014
Received in final form: 12 January 2015
Published online: 12 March 2015

Abstract

We systematically investigated the one- and two-photon absorption (OPA and TPA) spectra of the C_n and C_n−1Si fullerenes (n = 20, 30, 40, 50, and 60) in gas phase and solution using the sophisticated time-dependent density functional theory based response approach. The experimental geometry and OPA spectrum of C₆₀ were used to justify the selection of level of theory for geometry optimizations and spectral calculations, respectively. These two kinds of spectra are dramatically enhanced or magnified in the solution compared to the gas phase. This enhancement is much larger in TPA than OPA and can be understood by an increase in transition dipole moment. The TPA spectra are more appropriate than the OPA spectra for distinguishing the isomers of the silicon doped fullerenes. A solvent dependence of the OPA and TPA spectra is also discussed.