Adsorption and diffusion of H(2)O molecule on the Be(0001) surface: A density-functional theory study

	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
ISSN	0375-9601
Volume	375 Issue:36 Pages: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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