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Theoretical Study of Interaction Between S2 and SiHx (x=1, 2, 3) in Porous Silicon
Zuo Li,Xin-lu Cheng*,Jiang Wang,Hai-hua Chen
Author NameAffiliationE-mail
Zuo Li Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Xin-lu Cheng* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China chengxl@scu.edu.cn 
Jiang Wang Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Hai-hua Chen Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Abstract:
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.
Key words:  Porous silicon, IR spectrum, Binding energy, Transition state
FundProject:
Theoretical Study of Interaction Between S2 and SiHx (x=1, 2, 3) in Porous Silicon
李佐,程新路*,王江,陈海花
摘要:
用密度泛函B3LYP/lanl2dz方法研究了S2分子与多孔硅中SiHx (x=1, 2, 3)的相互作用, 构建了表面掺杂有CH3,Si-O-Si和OH结构的多孔硅模型. 当S2分子处于模型不同位置时,通过分析结合能和电子迁移发现S2分子与SiHx (x=1, 2, 3)的相互作用强于S2分子与CH3和OH的相互作用. 利用过渡态理论研究了Si2H6+S2→H3SiH2SiS+HS反应,得到反应势垒为50.2 kJ/mol.
关键词:  多孔硅,红外谱,结合能, 过渡态
DOI:10.1088/1674-0068/23/03/281-286
分类号: