Interaction of H2O clusters with hydrogen-terminated and clean Si(001) surfaces

被引：6

作者：

Akagi, K ^{[1
]}

Tsukada, M ^{[1
]}

机构：

[1] Univ Tokyo, Dept Phys, Grad Sch Sci, Bunkyo Ku, Tokyo 1130033, Japan

来源：

THIN SOLID FILMS | 1999年 / 343卷

基金：

日本学术振兴会;

关键词：

density functional calculations; chemisorption; surface chemical reaction; silicon; water; solid-liquid interfaces;

D O I：

10.1016/S0040-6090(98)01686-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We performed the LDA first-principles calculations to reveal the water clusters adsorbed on hydrogenated and clean Si(001) surfaces. In particular the 'wetting' feature is investigated microscopicically. A remarkable finding is the cooperative phenomena of complex water molecules. According to our results, the adsorption energy of water molecules on a hydrogenated surface is small on whole parts of the surface, and it shows the well-known hydrophobic character. On the other hand, there are locally strong adsorption sites on a clean surface, and a water cluster is pinned at such sites. An additional water molecule connected via a hydrogen bond significantly enhances the adsorption energy at such a strong adsorption site. (C) 1999 Elsevier Science S.A. All rights reserved.

引用

页码：397 / 400

页数：4

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