Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters
BAI Yu-Lin1,2, CHENG Xiao-Hong1, CHENG Yan2, CHEN Xiang-Rong2,3, YANG Xiang-Dong1,2
1Department of Electronic Information Science and Technology, Yibin University, Yibin 644000
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters
BAI Yu-Lin1,2;CHENG Xiao-Hong1;CHENG Yan2;CHEN Xiang-Rong2,3;YANG Xiang-Dong1,2
1Department of Electronic Information Science and Technology, Yibin University, Yibin 644000
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
Abstract： Absorption spectra for Cn clusters (n=2--8) are calculated using an adiabatic time-dependent density functional formalism within the local density approximation (TDLDA). We compare the calculated spectra with those computed using a simple local density approximation approach. It is readily observed that the TDLDA spectra display a significant blue shift with respect to the Kohn--Sham eigenvalue spectra. The calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. We also obtain a significant threshold absorption, which can distinguish different ground states of the carbon clusters.
(Intrinsic properties of excitons; optical absorption spectra)
引用本文:
BAI Yu-Lin;CHENG Xiao-Hong;CHENG Yan;CHEN Xiang-Rong;YANG Xiang-Dong;. Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters[J]. 中国物理快报, 2004, 21(12): 2410-2413.
BAI Yu-Lin, CHENG Xiao-Hong, CHENG Yan, CHEN Xiang-Rong, YANG Xiang-Dong,. Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters. Chin. Phys. Lett., 2004, 21(12): 2410-2413.
2004, Vol. 21 
