DFT investigation of O2 adsorption on Si(001)-(2x2x1):H

被引：5
|
作者：
Deng, Xiao-yan [1 ]
Yang, Chun
Xhou, Ming-xiu
Yu, Wei-fei
Li, Jin-shan
机构：
[1] Sichuan Normal Univ, Key Lab Comp Software, Chengdu 610068, Peoples R China
[2] Hebei North Univ, Dept Phys, Zhangjiakou 075000, Peoples R China
[3] China Acad Engn Phys, Mianyang 621000, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2006年 / 19卷 / 06期
关键词：
Si(001)-(2x2x1): H; O-2; density functional theory (DFT); adsorption site;
D O I：
10.1360/cjcp2006.19(6).485.3
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
A novel model was developed to theoretically evaluate the O-2 adsorption on H-terminated Si(001)-(2x2x1) surface. The periodic boundary condition, the ultrasoft pseudo potentials technique based on density functional theory (DFT) with generalized gradient approximation (GGA) functional were applied in our ab initio calculations. By analyzing bonding energy on site, the favourable adsorption site was determined. The calculations also predicted that the adsorption products should be Si=O and H2O. This theoretical study supported the reaction mechanism provided by Kovalev et al. The results were also a base for further investigation of some more complex systems such as the oxidation on porous silicon surface.
引用
收藏
页码：485 / 487
页数：3
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