Structures and absorption optical spectra of silicon cluster Si9 via first-principles calculations

论文发布时间：[2009-12-23] 范文大全编辑：Voive.net

所有作者：李哲陈向荣兰俊卿白玉林

作者单位：四川大学原子与分子物理研究所

论文摘要：Using a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique， we perform calculations to determine the ground-state structure of the silicon cluster Si９。 It is found that the ground-state structure of Si９ cluster is a distorted capped hexahedron shape with Cs symmetry。 And then， we implement the linear response theory within the time-dependent local density-functional formalism (TDLDA) to calculate the corresponding optical absorption spectra。 The spectral feature may help to identify isomers and can be used for comparison against future experimental investigations。

关键词： pseudopotential density-functional theory Langevin molecular dynamics annealing technique time-depen

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