Theoretical Study of Interaction Between S2 and SiHx （x=1, 2, 3） in Porous Silicon

作     者：李佐 程新路 王江 陈海花 

作者机构：四川大学原子与分子物理研究所成都610065 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2010年第23卷第3期

页      面：281-286,I0001页

核心收录：

学科分类：07[理学] 

基　　金：国家自然科学基金 Chinese Academy of Engineering Physics 

主　　题：Porous silicon IR spectrum Binding energy Transition state 

摘      要：The interaction between S2 molecule and SiHx （x=1, 2, 3） in porous silicon is investigated using the B3LYP method of density functional theory with the lanl2dz basis set. The model of porous silicon doped with CH3, Si-O-Si and OH species is built. By analyzing the binding energy and electronic transfer, we conclude that the interaction of S2 molecule with SiHx （x=1, 2, 3） is much stronger than the interaction of S2 molecule with CH3 and OH, as S2 molecule is located in different sites of the model. Using the transition state theory, we study the Si2H6＋S2→H3SiH2SiS＋HS reaction, and the reaction energy barrier is 50.2 kJ/mol, which indicates that the reaction is easy to occur.