Modelling STM images of TiO2(110) from first-principles:: Defects, water adsorption and dissociation products

被引：48

作者：

Teobaldi, G.

Hofer, W. A. ^{[1
]}

Bikondoa, O.

Pang, C. L.

Cabailh, G.

Thornton, G.

机构：

[1] Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England

[2] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[3] UCL, London Ctr Nanotechnol, London WC1H 0AK, England

[4] UCL, Dept Chem, London WC1H 0AK, England

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 437卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/j.cplett.2007.01.068

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：

Using density functional and STM theory we model the images of TiO(2)(110), its defects, molecularly adsorbed water, its recently suggested pseudo-dissociated precursor and final dissociation product. The simulated STM images and the corresponding line scans agree with the available experimental data: oxygen vacancies are imaged as smaller protrusions than unpaired or paired hydroxyl groups. Finally, we obtain simulated images of undissociated and pseudo-dissociated water molecules. These simulations are discussed in view of their appearance in the experiments. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：73 / 78

页数：6

共 28 条

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