Molecular reorientation of water adsorbed on charged Ag(111) surfaces

被引：47

作者：

Sánchez, CG ^{[1
]}

机构：

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

来源：

SURFACE SCIENCE | 2003年 / 527卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional calculations; chemisorption; water; silver; low index single crystal surfaces; solid-liquid interfaces;

D O I：

10.1016/S0039-6028(03)00080-3

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：

In this work we present first principles calculations of water adsorption over charged Ag(111) surfaces. The orientation of the adsorbed water molecule with respect to the surface changes from oxygen pointing away from the surface at negative charges to oxygen pointing towards the surface at positive charges. At zero charge the water molecule is oriented approximately parallel to the surface plane. Complete orientation of the molecule in the direction of the field is achieved for a critical charge density of 15 muCcm(-2) for both positive and negative charges. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 11

页数：11

共 43 条

[1] A MODEL FOR THE DETERMINATION OF THE DISTANCE OF CLOSEST APPROACH OF A SOLVENT MOLECULE TO A METAL-SURFACE - APPLICATION TO A SILVER ELECTRODE [J].