Water adsorption on the Be(0001) surface: from monomer to trimer adsorption |
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Authors: | Ning Hu Tao Xiang-Ming and Tan Ming-Qiu |
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Institution: | Department of Physics, Zhejiang University, Hangzhou 310027, China |
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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. |
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Keywords: | Be(0001)/H2O surface adsorption energy electronic structure |
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