Kinetics of the Initial Oxidation of the (0001) 6H-SiC 3 x 3 Reconstructed Surface

被引：5
|
作者：
Soon, Jia Mei [1 ,2 ,3 ]
Ma, Ngai Ling [2 ]
Loh, Kian Ping [1 ]
Sakata, Osami [3 ]
机构：
[1] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore
[2] Inst High Performance Comp, Singapore 117528, Singapore
[3] Japan Synchrotron Radiat Res Inst, Sayo, Hyogo 6795198, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 43期
关键词：
D O I：
10.1021/jp802306e
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：
Using first-principle calculations, the mechanism of oxygen insertion into the (0001) 6H-silicon carbide 3 x 3 reconstructed surface is investigated. The stable chemisorbed oxygen states, transition states, and activation energies adjoining each oxidation step are identified. Dissociative oxidation occurs barrierlessly at the surface dangling bond, while the lower layers are repulsive toward oxygen. Oxidation of the surface dangling bond will lower the energy barriers for subsequent lower layer oxidation, after which lower layer oxidation is possible.
引用
收藏
页码：16864 / 16868
页数：5
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