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

doi:10.1088/1674-1056/21/1/016802

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, p_z) 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).

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

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