First-principles studies on the reactions of O2 with silicon clusters -: art. no. 174311

被引：22

作者：

Li, SF ^{[1
]}

Gong, XG

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[2] Fudan Univ, Surface Phys Lab, Shanghai 200433, Peoples R China

[3] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

[4] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 17期

基金：

中国国家自然科学基金;

关键词：

Adsorption - Charge transfer - Charged particles - Chemical bonds - Chemisorption - Dissociation - Ground state - Molecular dynamics - Optimization - Oxygen - Silicon - Silicon compounds;

D O I：

10.1063/1.1885465

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reactions of an O-2 molecule with the neutral and positively charged Si-n(n=3-16) clusters are studied with first-principles calculations. Neutral Si-n(n=4,5,6,7,10,14) and charged Si-n(+)(n=4,5,6,7,13,15) clusters show higher inertness to O-2 molecule adsorption, which is in good agreement with experimental results. Both charge transfer and hybridizations between Si and O play an important role in the dissociative adsorption of O-2 molecule. We find that the spin triplet-single conversion of O-2 molecule is always accompanied with O-2 dissociatively chemisorbed on the Si-n clusters. (c) 2005 American Institute of Physics.

引用

页数：7

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