First-principles calculations of small silicon clusters adsorbed on a graphite surface

被引：7

作者：

Wu, JH ^{[1
]}

Hagelberg, F

Sattler, K

机构：

[1] Jackson State Univ, Dept Phys Atmospher Sci & Gen Sci, Comp Ctr Mol Struct & Interact, Jackson, MS 39217 USA

[2] Univ Hawaii Manoa, Dept Phys, Honolulu, HI 96822 USA

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.72.085441

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of small Si-clusters adsorbed on the graphite (0001) surface are studied by density functional theory (DFT) within periodic boundary conditions. A 5-layer graphite slab is used to represent the graphite substrate. Maximum stability is encountered for particle site adsorption of the Si-clusters on the surface. This finding is attributed to the formation of covalent carbon-silicon bonds. As a consequence of the interaction between the substrate and the adsorbate, a distinct narrowing of the Si cluster energy gap is observed, in accordance with experimental results. Density of states (DOS) distributions are used for detailed band structure analysis of the system combined of Si-n clusters and a graphite substrate. Comparison is made with the analogous situation of the Na-n cluster adsorption on graphite.

引用

页数：8

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