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Chin. Phys. B, 2012, Vol. 21(1): 016802    DOI: 10.1088/1674-1056/21/1/016802

Water adsorption on the Be(0001) surface: from monomer to trimer adsorption

Ning Hua(宁华), Tao Xiang-Ming(陶向明), and Tan Ming-Qiu(谭明秋)
Department of Physics, Zhejiang University, Hangzhou 310027, China
Abstract  In this paper, the density functional theory has been used to perform a comparative theoretical study of water monomer, dimer, trimer, and bilayer adsorptions on the Be(0001) surface. In our calculations, the adsorbed water molecules are energetically favoured adsorbed on the atop sites, and the dimer adsorption is found to be the most stable with a peak adsorption energy of ~437 meV. Further analyses have revealed that the essential bonding interaction between the water monomer and the metal substrate is the hybridization of the water 3a1-like molecular orbital with the (s, pz) orbitals of the surface beryllium atoms. While in the case of the water dimer adsorption, the 1b1-like orbital of the H2O molecule plays a dominant role.
Keywords:  Be(0001)/H2O surface      adsorption energy      electronic structure  
Received:  20 March 2011      Revised:  04 July 2011      Accepted manuscript online: 
PACS:  68.43.Bc (Ab initio calculations of adsorbate structure and reactions)  
  82.20.Kh (Potential energy surfaces for chemical reactions)  
  82.45.Jn (Surface structure, reactivity and catalysis)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11074217).

Cite this article: 

Ning Hua(宁华), Tao Xiang-Ming(陶向明), and Tan Ming-Qiu(谭明秋) Water adsorption on the Be(0001) surface: from monomer to trimer adsorption 2012 Chin. Phys. B 21 016802

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