Nitridation of Si(100)-(2 x 1) surface by NH3: A quantum chemical cluster model study
- 化学化工－已发表论文 
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.
CitationPHYSICAL REVIEW LETTERS，2002,88（7）：076106-076109