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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