Abstract
Based on density functional cluster model calculations, we present the first detailed mechanisms for the complete decomposition of to ( ) on the Si(100)-( ) surface. Three kinds of elementary processes, namely, N-H bond cleavage, insertion into the Si-Si surface dimer bond or backbond, and libration, are investigated. A plausible microscopic mechanism for the nitridation of Si(100)-( ) surface by is proposed.
- Received 30 October 2001
DOI:https://doi.org/10.1103/PhysRevLett.88.076106
©2002 American Physical Society