Structures of adsorbed water layers on MgO: an ab initio study

被引：38

作者：

Lynden-Bell, RM ^{[1
]}

Delle Site, L

Alavi, A

机构：

[1] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland

[2] Max Planck Inst Polymer Res, D-55021 Mainz, Germany

[3] Univ Cambridge, Chem Lab, Cambridge CB2 1EW, England

来源：

SURFACE SCIENCE | 2002年 / 496卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional calculations; chemisorption; surface structure; morphology; roughness; and topography; magnesium oxides; water; dingle crystal surfaces;

D O I：

10.1016/S0039-6028(01)01669-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A systematic search using an ab initio density-functional method has been carried out for energy minima for a monolayer of water on MgO. Minima were sought in which one third of the water molecules were dissociated, and the observed p(3 x 2) symmetry satisfied. Six such minima were found, three of which are within 300k(B) per water molecule of the lowest energy structure. We also found a structure with a similar energy with (2 x 2) symmetry and half the water molecules dissociated. The structures are stabilised by the donation of three hydrogen bonds to each hydroxide ion. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：L1 / L6

页数：6

共 18 条

[1] AB-INITIO MOLECULAR-DYNAMICS WITH EXCITED ELECTRONS [J].