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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 PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume375Issue:36Pages:3208-3212
AbstractUsing 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
KeywordEnergy Water
Subject Area半导体物理
Indexed BySCI
Date Available2011-09-14
Document Type期刊论文
Identifierhttp://ir.semi.ac.cn/handle/172111/22581
Collection半导体超晶格国家重点实验室
Corresponding AuthorZhang, 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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