First-principles study of O adsorption at SiC surface

被引：6
作者：
Rurali, R
Wachowicz, E
Ordejón, P
Godignon, P
Rebollo, J
Hyldgaard, P
机构：
[1] CSIC, CNM, Barcelona 08193, Spain
[2] CSIC, ICMAB, Barcelona 08193, Spain
[3] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden
[4] Univ Wroclaw, Inst Phys Expt, PL-50204 Wroclaw, Poland
来源：
SILICON CARBIDE AND RELATED MATERIALS 2003, PTS 1 AND 2 | 2004年 / 457-460卷
关键词：
oxidation; density functional theory; SiC;
D O I：
10.4028/www.scientific.net/MSF.457-460.1293
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We investigate by means of first-principles molecular dynamics and total energy density functional calculations the first stages of O deposition oil a SiC surface during thermal oxidation. In particular, we focus on the dynamics of the O-2 molecule dissociation and on its adsorption. The atomic configurations obtained from the dynamics study indicate that intra-bond adsorption plays an important role. We use this input to perform a systematic study of the oxygen adsorption at and near the surface.
引用
收藏
页码：1293 / 1296
页数：4
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