Nitridation of Si(100)-(2 x 1) surface by NH3:: A quantum chemical cluster model study -: art. no. 076106

被引：35
作者：
Xu, X [1 ]
Kang, SY
Yamabe, T
机构：
[1] Kyoto Univ, Dept Mol Engn, Kyoto 6068501, Japan
[2] Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
[3] Xiamen Univ, Dept Chem, Inst Phys Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 07期
关键词：
D O I：
10.1103/PhysRevLett.88.076106
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Based on density functional cluster model calculations, we present the first detailed mechanisms for the complete decomposition of NH3 to NHx(a) (x = 0-2) on the Si(100)-(2 x 1) surface. Three kinds of elementary processes, namely, N-H bond cleavage, NHx(a) insertion into the Si-Si surface dimer bond or backbond, and H-2 libration, are investigated. A plausible microscopic mechanism for the nitridation of Si(100)-(2 x 1) surface by NH3 is proposed.
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页数：4
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