Water adsorption on hydrogenated Si(111) surfaces

被引：24

作者：

Lange, B. ^{[2
]}

Posner, R. ^{[2
]}

Pohl, K. ^{[2
]}

Thierfelder, C. ^{[3
]}

Grundmeier, G. ^{[4
]}

Blankenburg, S. ^{[1
]}

Schmidt, W. G. ^{[1
]}

机构：

[1] Univ Gesamthsch Paderborn, Lehrstuhl Theoret Phys, D-33095 Paderborn, Germany

[2] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

[3] Massey Univ, Ctr Theoret Chem & Phys, Auckland, New Zealand

[4] Univ Gesamthsch Paderborn, Lehrstuhl Tech & Makromol Chem, D-33095 Paderborn, Germany

来源：

SURFACE SCIENCE | 2009年 / 603卷 / 01期

关键词：

Density functional calculations; Contact angle measurements; Water adsorption; Wetting; Si(111):H; DENSITY-FUNCTIONAL THEORY; 1ST-PRINCIPLES CALCULATIONS; INTERFACIAL WATER; SI(100)-(2X1); OXIDATION;

D O I：

10.1016/j.susc.2008.10.030

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

The adsorption of water on the hydrogen terminated Si(111) surface is studied by means of first-principles calculations as well as contact angle measurements. Possible initial adsorption configurations for single water molecules and the potential energy surface are calculated. Only small adsorption energies of the order of meV are predicted. Calculations for higher coverage show that the water-water interactions are stronger than the water-surface bonding. The contact angle formed between a water droplet oil the Surface approximated from the total-energy Calculations amounts to 88 degrees, while our measured value is 91 degrees. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：60 / 64

页数：5

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