First-Principles Molecular-Dynamics Calculations on Chemical Reactions and Atomic Structures Induced by H Radical Impinging onto Si(001)2 x 1:H Surface
First-Principles Molecular-Dynamics Calculations on Chemical Reactions and Atomic Structures Induced by H Radical Impinging onto Si(001)2 x 1:H Surface
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H 自由基撞击 Si(001)2 x 1:H 表面引发的化学反应和原子结构的第一性原理分子动力学计算
DOI：
10.1166/jnn.2011.3905
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发表时间：
2011
影响因子：
--
通讯作者：
Kiyoshi Yasutake
中科院分区：
文献类型：
--
作者：
Kouji Inagaki;Ryota Kanai;Kikuji Hirose;Kiyoshi Yasutake
采用第一性原理分子动力学方法研究了氢封端的Si（001）2 × 1表面与H自由基碰撞的化学反应.分析了H原子在Si表面上的吸附和反射反应几率与入射H自由基动能的关系。提取和吸附的概率分别为0.81 ~ 0.58和0.19 ~ 0.42，而反射的概率几乎为零。随着碰撞原子初始动能的增大，原子吸收几率增大，原子吸收几率减小。亚稳态H-吸收原子的配置也来自通过优化碰撞动力学计算中获得的结构。他们是所谓的水库网站的候选人，这是一个关键，以了解暴露于气态H原子环境后观察到的单位氢覆盖率，尽管现有的剩余空位，由于抽象。
Chemical reactions between hydrogen terminated Si(001)2 × 1 surface and impinging H radical are investigated by means of first-principles molecular-dynamics simulations. Reaction probabilities of abstraction of surface terminating H atom with H2 formation, adsorption onto Si surface and reflection of impinging H atom are analyzed with respect to the kinetic energy of incident H radical. The probabilities of abstraction and adsorption turn out to be ranging from 0.81 to 0.58 and from 0.19 to 0.42, respectively, while that of reflection almost zero. As initial kinetic energy of the impinging atom increases, the reaction probability of abstraction decreases and that of absorption increases. Metastable H-absorbed atomic configurations are also derived by optimizing the structures obtained in the impinging dynamics calculations. They are candidates of the so-called reservoir site which is a key to understand the unity hydrogen coverage observed after an exposure to gaseous H atom ambient despite existing residual vacant sites due to abstraction.