Reconstruction of small Si cluster after ethylene adsorption: A full-potential linear-muffin-tin-orbital molecular-dynamics study

被引:18
作者
Qiu, M [1 ]
Jiang, M
Zhao, YJ
Cao, PL
机构
[1] Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China
[2] Zhejiang Univ, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China
关键词
D O I
10.1063/1.479016
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using full-potential linear-muffin-tin-orbital method, we have performed molecular-dynamics simulations for the ethylene adsorption on the Si5-7-cluster surfaces. The calculations show that the most favored adsorption site is the short bridge site for Si-5 cluster, with the adsorption energy 1.78 eV. The adsorption structure of ethylene molecule is similar to that of the dimer-maintained structure for C2H4+Si(100)-(2x1). It indicates that ethylene is di-sigma bonded to the Si-5 cluster. At the same time, the Si-5 cluster reconstructs after ethylene adsorption. The three-center bond among side atoms breaks, and new bonds form. For Si-6 cluster, the most favored adsorption site is the atop site on the side atom. After adsorption, Si-6 cluster reconstructs from tetragonal bipyramid to edge-capped trigonal bipyramid. The short bridge is the only available site to adsorb ethylene for Si-7 cluster. (C) 1999 American Institute of Physics. [S0021-9606(99)51720-0].
引用
收藏
页码:10738 / 10745
页数:8
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