TDDFT calculation for photoabsorption spectra of Lin (n=2-11, 20) clusters

被引：14

作者：

Hong, X. H. ^{[1
]}

Wang, F. ^{[1
,2
]}

机构：

[1] Beijing Inst Technol, Dept Appl Phys, Beijing 100081, Peoples R China

[2] Beijing Inst Technol, Minist Educ China, Key Lab Cluster Sci, Beijing 100081, Peoples R China

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 18期

关键词：

Time-dependent density functional theory; Photoabsorption spectra; DENSITY-FUNCTIONAL THEORY; ALKALI-METAL CLUSTERS; MOLECULAR-DYNAMICS; LITHIUM CLUSTERS; ELECTRONIC-STRUCTURE; SODIUM CLUSTERS; CHEMISTRY; OCTOPUS; SYSTEMS; PHYSICS;

D O I：

10.1016/j.physleta.2011.03.048

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The photoabsorption spectra have been calculated for Li-n (n = 2-11,20) clusters based on a real-space, real-time implementation of time-dependent density functional theory (TDDFT). The calculated results are in very good agreement with available experimental spectra. The photoabsorption spectra of two characteristic Li-5 isomers are taken as a sample to give a good show of quantum size effect of metal clusters. Furthermore, the effect of packing and growth of Li-n clusters on the photoabsorption spectra is discussed. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1883 / 1888

页数：6

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