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Si（001）-（2×2×1）:H表面O2吸附的密度泛函理论研究（英文）
DFT Investigation of O2 Adsorption on Si（001）-（2×2×1）:H
【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．
【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；
- 【文献出处】 Chinese Journal of Chemical Physics ,化学物理学报(英文版) , 编辑部邮箱 ,2006年06期
- 【分类号】O647.31
- 【被引频次】3
- 【下载频次】159