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甲烷在多孔硅表面物理吸附特征研究
引用本文:闫东芝,炎正馨.甲烷在多孔硅表面物理吸附特征研究[J].原子与分子物理学报,2015,32(6).
作者姓名:闫东芝  炎正馨
基金项目:中国博士后特别资助(201003678);陕西省教育厅科学专项基金项目(12JK0965)
摘    要:在密度泛函理论耦合超软贋势第一性原理的平台上,研究了甲烷在Si(111)表面的物理吸附特性。通过建立硅晶胞的不同吸附位置(top、bridge、fcc)模型,对比分析了甲烷在相应位置吸附界面变化的键结构、吸附能和态密度,获得了相应吸附点的吸附特征。对比分析的结果表明,甲烷只有在top位置物理吸附状态较为理想。分析态密度、键长及键角等数据揭示top位甲烷吸附对体系硅晶胞有很大的影响,其体系的键能最低,即此时体系结构最稳定。本文所得研究成果可用于Si表面对甲烷气体的敏感性分析及气体传感器领域。

关 键 词:甲烷    硅表面    物理吸附    密度泛函理论

Study on physical adsorption mechanism of methane on the porous Si surface
Yan Dong-Zhi and Yan Zheng-Xin.Study on physical adsorption mechanism of methane on the porous Si surface[J].Journal of Atomic and Molecular Physics,2015,32(6).
Authors:Yan Dong-Zhi and Yan Zheng-Xin
Abstract:The physical adsorption behavior of methane on Si (111) surface is investigated using first-principles calculations based on density-functional theory and ultrasoft pseudopotentials. To comparatively analyze the absorbing characteristics of methane, different absorbing positions of Si (111) surface have been structured to figure out the more optimal absorbing position. In the paper, we set up three different positions (top, bridge, fcc) of the adsorbing model. The interface structures changes are evidenced by the bond structure, adsorption energy and density of states. The adsorption energy of methane shows the top position is a favorite point for its physical adsorption on Si (111) surface. The data of density of states and bond structure clearly reveal that methane absorbed on the top position of Si (111) which is with a lower absorbing energy give a significant effect on the molecular structure of CH4/Si mixture. The obtained data and conclusion in this paper will be applied in the fields of the sensitive to methane of silicon surface and gas sensor technology.
Keywords:Methane  Si surface  Physical adsorption  DFT
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