The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

被引：23

作者：

Delle Site, Luigi

Ghiringhelli, Luca M.

Andreussi, Oliviero

Donadio, Davide

Parrinello, Michele

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Scuola Normale Super Pisa, I-56100 Pisa, Italy

[3] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2007年 / 19卷 / 24期

关键词：

AB-INITIO; ICE; ADSORPTION; H2O; DISSOCIATION; TRANSITION; OVERLAYER; DYNAMICS; BILAYER; INTACT;

D O I：

10.1088/0953-8984/19/24/242101

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structure of a water adlayer on a Pt(111) surface is investigated by means of extensive first- principles calculations. Allowing for proton disorder, the ground state energy for the (root 3 x root 3) R30 degrees. structure can be found. This results from an interplay between water/metal chemical bonding and the hydrogen bonding of the water network. This picture is supported by substituting Pt(111) with Ag(111): the almost inert surface allows for the reconstruction of the hydrogen network.

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页数：7

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