Nitridation of Si(100)-( 2x1) surface by NH3: a quantum chemical cluster model study.
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)-(2x1) surface. Three kinds of elementary processes, namely, N-H bond cleavage, NHx(a) insertion into the Si-Si surface dimer bond or backbond, and H2 libration, are investigated. A plausible microscopic mechanism for the nitridation of Si(100)-(2x1) surface by NH3 is proposed.
Xu
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Department of Molecular Engineering, Kyoto University, Kyoto 606-8501, Japan. xinxu@xmu.edu.cn
Kang
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Yamabe
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