| First-principles study of Ar adsorptions on the （111） surfaces of Pd, Pt, Cu, and Rh |
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| 引用本文： | 牛纹霞,张红,龚敏,程新路.First-principles study of Ar adsorptions on the （111） surfaces of Pd, Pt, Cu, and Rh[J].中国物理 B,2013(6):485-490. |
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| 作者姓名： | 牛纹霞 张红 龚敏 程新路 |
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| 作者单位： | [1]Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China [2]College of Physical Science and Technology, Sichuan University, Chengdu 610065, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 11074176）, the National Natural Science Foundation of China （Grant No. 10976019）, and the Research Fund for the Doctoral Program of Higher Education of China （Grant No. 20100181110080）. |
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| 摘 要： | In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.
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| 关 键 词： | density-functional theory binding energy electronic structure |
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