Application of Time-Dependent Density-Functional Theory to C6
ZHOU Xiao-Lin1,4, BAI Yu-Lin1,2, CHEN Xiang-Rong1,3, YANG Xiang-Dong1,2
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2Department of Electronic Information Science and Technology, Yibin University, Yibin 644000
3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
4Department of Physics, Sichuan Normal University, Chengdu 610066
Application of Time-Dependent Density-Functional Theory to C6
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
2Department of Electronic Information Science and Technology, Yibin University, Yibin 644000
3International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016
4Department of Physics, Sichuan Normal University, Chengdu 610066
Abstract： We employ a real-space pseudopotential method to determine the ground state structure of the carbon cluster C6 via simulated annealing and the corresponding optical absorption spectra from the adiabatic time-dependent density-functional theory (TDDFT) and the local density approximation (TDLDA). It is found that the ground state structure of the carbon cluster C6 belongs to a monocyclic D3h structure and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.
ZHOU Xiao-Lin;BAI Yu-Lin;CHEN Xiang-Rong;YANG Xiang-Dong;. Application of Time-Dependent Density-Functional Theory to C6[J]. 中国物理快报, 2004, 21(2): 283-286.
ZHOU Xiao-Lin, BAI Yu-Lin, CHEN Xiang-Rong, YANG Xiang-Dong,. Application of Time-Dependent Density-Functional Theory to C6. Chin. Phys. Lett., 2004, 21(2): 283-286.
2004, Vol. 21 
