| Water adsorption on the Be（0001） surface： from monomer to trimer adsorption |
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| 引用本文： | 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(1):389-398. |
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| 作者姓名： | 宁华 陶向明 谭明秋 |
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| 作者单位： | Department of Physics, Zhejiang University, Hangzhou 310027, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 11074217）. The last author （M. Q. Tan） would like to acknowledge the Progrmn for Changjiang Scholars and Innovative Research Team in Universities under Grant No. IRT0754. |
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| 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 3a 1-like molecular orbital with the (s,p z) orbitals of the surface beryllium atoms.While in the case of the water dimer adsorption,the 1b 1-like orbital of the H2O molecule plays a dominant role.
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| 关 键 词： | Be（0001）/H2O surface adsorption energy electronic structure |
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