Application of Time-Dependent Density-Functional Theory to C6

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2004,（2）
• 页码范围: 283-286
• 页数: 4页
• 语种: 英文

摘要

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.