Application of time-dependent density-functional theory to C(6)

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	Application of time-dependent density-functional theory to C(6)
	X. L. Zhou; Y. L. Bai; X. R. Chen; X. D. Yang
	2004
发表期刊	Chinese Physics Letters
ISSN	0256-307X
卷号	21 期号:2 页码:283-286
摘要	We employ a real-space pseudopotential method to determine the ground state structure of the carbon cluster C(6) 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 C(6) belongs to a monocyclic D(3h) structure and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. yibin univ, dept elect informat sci & technol, yibin 644000, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. sichuan normal univ, dept phys, chengdu 610066, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@scu.xicp.net
关键词	Monolayer Graphite Surface Electronic-structure Carbon Clusters Spectra Pseudopotentials Spectroscopy Stability Molecules Images States
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35765
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. L. Zhou,Y. L. Bai,X. R. Chen,et al. Application of time-dependent density-functional theory to C(6)[J]. Chinese Physics Letters,2004,21(2):283-286.
APA	X. L. Zhou,Y. L. Bai,X. R. Chen,&X. D. Yang.(2004).Application of time-dependent density-functional theory to C(6).Chinese Physics Letters,21(2),283-286.
MLA	X. L. Zhou,et al."Application of time-dependent density-functional theory to C(6)".Chinese Physics Letters 21.2(2004):283-286.