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Adsorption and diffusion of H2O molecule on the Be(0001) surface: A density-functional theory study |
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| Authors: | Shuang-Xi Wang Peng ZhangJian Zhao Shu-Shen LiPing Zhang |
| Affiliation: | a State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083, People?s Republic of China b Department of Physics, Tsinghua University, Beijing 100084, People?s Republic of China c LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088, People?s Republic of China d Department of Nuclear Science and Technology, Xi?an Jiaotong University, Xi?an 710049, People?s Republic of China e State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, People?s Republic of China |
| Abstract: | Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H2O on the Be(0001) surface. We find that the favored molecular adsorption site is the top site with an adsorption energy of about 0.3 eV, together with the detailed electronic structure analysis, suggesting a weak binding strength of the H2O/Be(0001) surface. The adsorption interaction is mainly contributed by the overlapping between the s and pz states of the top-layer Be atom and the molecular orbitals 1b1 and 3a1 of H2O. The activation energy for H2O diffusion on the surface is about 0.3 eV. Meanwhile, our study indicates that no dissociation state exists for the H2O/Be(0001) surface. |
| Keywords: | First-principles calculation Adsorption Diffusion Dissociation |
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