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Adsorption and diffusion of H(2)O molecule on the Be(0001) surface: A density-functional theory study | |
Wang SX; Zhang P; Zhao J; Li SS; Zhang, PZhang, P (reprint author), Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. zhang_ping@iapcm.ac.cn | |
2011 | |
Source Publication | PHYSICS LETTERS A
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ISSN | 0375-9601 |
Volume | 375Issue:36Pages:3208-3212 |
Abstract | Using first-principles calculations, we systematically study the adsorption behavior of a single molecular H(2)O 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 H(2)O/Be(0001) surface. The adsorption interaction is mainly contributed by the overlapping between the s and p(z) states of the top-layer Be atom and the molecular orbitals 1b(1) and 3a(1) of H(2)O. The activation energy for H(2)O diffusion on the surface is about 0.3 eV. Meanwhile, our study indicates that no dissociation state exists for the H(2)O/Be(0001) surface. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved. |
metadata_83 | 半导体超晶格国家重点实验室 |
Keyword | Energy Water |
Subject Area | 半导体物理 |
Indexed By | SCI |
Date Available | 2011-09-14 |
Document Type | 期刊论文 |
Identifier | http://ir.semi.ac.cn/handle/172111/22581 |
Collection | 半导体超晶格国家重点实验室 |
Corresponding Author | Zhang, PZhang, P (reprint author), Inst Appl Phys & Computat Math, LCP, POB 8009, Beijing 100088, Peoples R China. zhang_ping@iapcm.ac.cn |
Recommended Citation GB/T 7714 | Wang SX,Zhang P,Zhao J,et al. Adsorption and diffusion of H(2)O molecule on the Be(0001) surface: A density-functional theory study[J]. PHYSICS LETTERS A,2011,375(36):3208-3212. |
APA | Wang SX,Zhang P,Zhao J,Li SS,&Zhang, PZhang, P .(2011).Adsorption and diffusion of H(2)O molecule on the Be(0001) surface: A density-functional theory study.PHYSICS LETTERS A,375(36),3208-3212. |
MLA | Wang SX,et al."Adsorption and diffusion of H(2)O molecule on the Be(0001) surface: A density-functional theory study".PHYSICS LETTERS A 375.36(2011):3208-3212. |
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