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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (1): 16802-016802.doi: 10.1088/1674-1056/21/1/016802

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

宁华, 陶向明, 谭明秋

Department of Physics, Zhejiang University, Hangzhou 310027, China

收稿日期:2011-03-20 修回日期:2011-07-04 出版日期:2012-01-15 发布日期:2012-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11074217).

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

Received:2011-03-20 Revised:2011-07-04 Online:2012-01-15 Published:2012-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11074217).

摘要/Abstract

摘要： 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.

关键词: Be(0001)/H₂O surface, adsorption energy, electronic structure

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.

Key words: Be(0001)/H₂O surface, adsorption energy, electronic structure

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

82.20.Kh (Potential energy surfaces for chemical reactions) 82.45.Jn (Surface structure, reactivity and catalysis)

宁华, 陶向明, 谭明秋. Water adsorption on the Be(0001) surface: from monomer to trimer adsorption[J]. 中国物理B, 2012, 21(1): 16802-016802.

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[J]. Chin. Phys. B, 2012, 21(1): 16802-016802.

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

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

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