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Si(001)-(2*2*1):H表面O2吸附的密度泛函理论研究
邓小燕 ,杨春 ,周明秀 ,郁卫飞 ,李金山
作者单位
邓小燕 四川师范大学计算机软件重点实验室成都610068; 河北北方学院物理系张家口075000; 
杨春 四川师范大学计算机软件重点实验室成都610068; 
周明秀 四川师范大学计算机软件重点实验室成都610068; 
郁卫飞 中国工程物理研究院绵阳621000 
李金山 中国工程物理研究院绵阳621000 
摘要:
建立了一种计算Si(001)-(2*2*1):H表面O2 吸附的理论模型. 在周期性边界条件下,采用基于密度泛函理论广义梯度近似的超软 赝势法对Si(001)-(2*2*1):H表面O2吸附进行了第一性研究. 通过占 位能的计算,得到了Si(001)-(2*2*1):H表面O2的最佳吸附位置. 计 算结果表明吸附后的反应产物应为Si=O和H2O,从理论上支持了D. Kovalev等人提出反应机制.
关键词:  Si(001)-(2*2*1):H,O2, 密度泛函理论,吸附位置
DOI:10.1360/cjcp2006.19(6).485.3
分类号:
基金项目:supported by the Application and Basic Research of Sichuan Province (02GY0292006), the Key Foundation of Sichuan Province Education Bureau (2002N086) and the National Basic Research Program of China ("973 Program", No.51310Z03).
DFT Investigation of O2 Adsorption on Si(001)-(2*2*1):H
Xiao-yan Deng ,Chun Yang* ,Ming-xiu Zhou ,Wei-fei Yu ,Jin-shan Li
Abstract:
A novel model was developed to theoretically evaluate the O2 adsorption on H-terminated Si(001)-(2*2*1) surface. The periodic boundary condition, the ultrasoft pseudopotentials 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.
Key words:  Si(001)-(2*2*1):H, O2, Density functional theory (DFT), Adsorption site