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Chin. Phys. B, 2013, Vol. 22(6): 066802    DOI: 10.1088/1674-1056/22/6/066802
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh

Niu Wen-Xiaa, Zhang Hongb, Gong Minb, Cheng Xin-Lua
a Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China
Abstract  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.
Keywords:  density-functional theory      binding energy      electronic structure  
Received:  30 June 2012      Revised:  29 November 2012      Published:  01 May 2013
PACS:  68.43.-h (Chemisorption/physisorption: adsorbates on surfaces)  
  68.43.Fg (Adsorbate structure (binding sites, geometry))  
  68.47.De (Metallic surfaces)  
  65.40.gh (Work functions)  
Fund: 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).
Corresponding Authors:  Zhang Hong     E-mail:  hongzhang@scu.edu.cn

Cite this article: 

Niu Wen-Xia, Zhang Hong, Gong Min, Cheng Xin-Lu First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh 2013 Chin. Phys. B 22 066802

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