Si(001)-(2 2 1):H表面O2吸附的密度泛函理论研究

来源 :化学物理学报 | 被引量 : 0次 | 上传用户：jeff1986928

【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

【作者】

：

邓小燕杨春周明秀郁卫飞李金山

【机构】

：

四川师范大学计算机软件重点实验室,河北北方学院物理系,中国工程物理研究院

【出处】

：

化学物理学报

【发表日期】

：

2004年期

【关键词】

：

Si(001)-(2×2×1):H O2 密度泛函理论吸附位置 Si(001)-(2×2×1):H O2 Density functional theory

【基金项目】

：

the Application and Basic Research of Sichuan Province;河北省教育厅基金重点项目;国家重点基础研究发展计划(973计划)

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论文部分内容阅读

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.

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Si(001)-(2 2 1):H表面O2吸附的密度泛函理论研究

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