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Study of ammonia molecule adsorbing on diamond (100) surface

机译：氨分子吸附在金刚石（100）表面的研究

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摘要

The diamond (100) surface with amino terminations is investigated based on density function theory within the generalized gradient approximation. Our calculated negative electron affinity of diamond (100) surface with hydrogen termination provides a necessary condition for initiating radical reaction. The results display that the ammonia molecule can form stable C-N covalent bonds on the diamond surface. In addition, due to the lower adsorption energy of one amino group binding on diamond surface, single amino group (SAG) model is easy to be realized in experiment with the comparison of double amino group (DAG) model. The adsorbed ammonia molecule will induce acceptor-like gap states with little change of the valence and conduction band of diamond in SAG model. The adsorption mechanism in the formation of ammonia monolayer on H-terminated diamond (100) surface, and two possible adsorption structures (SAG and DAG) were especially studied.
机译：在广义梯度近似中，基于密度函数理论研究了具有氨基末端的金刚石（100）表面。我们计算得出的具有氢封端的金刚石（100）表面的负电子亲和力为引发自由基反应提供了必要条件。结果表明，氨分子可在金刚石表面形成稳定的C-N共价键。另外，由于一个氨基结合在金刚石表面的吸附能较低，与双氨基（DAG）模型比较，在实验中很容易实现单氨基（SAG）模型。在SAG模型中，被吸附的氨分子将诱导出类似受体的间隙态，而金刚石的化合价和导带几乎没有变化。特别研究了在H端金刚石（100）表面形成氨单层的吸附机理，以及两种可能的吸附结构（SAG和DAG）。

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  • 来源
    《Applied Surface Science》 |2010年第13期|p.4136-4141|共6页
  • 作者

    Yandong Ma; Hao Jin; Ying Dai; Baibiao Huang;

  • 作者单位

    School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China;

    School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China;

    School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China;

    School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    diamond (100) surface; ammonia molecule; density function theory;

    机译：金刚石（100）表面;氨分子密度函数理论;

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