Water adsorption on ZnO(10(1)over-bar0): The role of intrinsic defects

被引：18

作者：

Kaewmaraya, T. ^{[1
]}

Pathak, B. ^{[1
]}

Araujo, C. M. ^{[1
]}

Rosa, A. L. ^{[2
]}

Ahuja, R. ^{[1
,3
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, S-75121 Uppsala, Sweden

[2] Univ Bremen, BCCMS, D-28359 Bremen, Germany

[3] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden

来源：

EPL | 2012年 / 97卷 / 01期

关键词：

SURFACE; DISSOCIATION;

D O I：

10.1209/0295-5075/97/17014

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Density functional theory (DFT) calculations have been performed to investigate the interaction of water molecules with bare and defective ZnO(10 (1) over bar0) surfaces. We show that at high coverages water molecules avoid adsorption close to defect sites, whereas at low coverages adsorption on defective surfaces show a similar adsorption pattern to those adsorbed on the defect-free surface, adsorbing in a molecular fashion. Finally we show that the electronic structure of the defective non-polar surface is not much affected by the adsorption of water, with exception of the O-defect surfaces. Copyright (C) EPLA, 2012

引用

页数：5

共 23 条

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