Theoretical Studies On The Stable Structure Of Si_nN_m And The Reaction Mechanism Of PCl₃ With H₂ On The Surface Of Si Underlay

In this paper, the stable structure of SinNm cluster and the reaction mechanism of PCl₃/H₂ on Si underlay were investigated with the density functional theory method on the B3LYP/ 6-311g(d,p) level.In the first section, the reaction mechanism of PCl₃/H₂ on Si4 underlay is calculated. The result shows that PCl3 firstly occur dissociative adsorption on silicon underlay. Then the adsorption product reacting with H₂ pass the reaction of four-steps and multi-paths. Finally, PSi4 cluster is produced, the main reaction paths is given. In the second section, the stable structure of SinNm(n=1-3,m=1-4)is calculated.The rule of the stable structures and Si-N bond are researched. As a result, when m=1, 2, 3, the linear or plane structure is more stable; when m=4, the three-dimensional structure is more stable. When it is the linear structure, theÏ€bond is more easily to come into being.