Molybdenum thin film growth on a TiO2 (110) substrate

被引：1

作者：

Krueger, P. ^{[1
]}

Petukhov, M. ^{[1
]}

Domenichini, B. ^{[1
]}

Bourgeois, S. ^{[1
]}

机构：

[1] Univ Bourgogne, ICB, UMR 5209, CNRS, F-21078 Dijon, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 903卷 / 1-3期

关键词：

Oxide surface; Thin films; Molybdenum; SCANNING-TUNNELING-MICROSCOPY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; TIO2(110) SURFACE; OXIDE CATALYSTS; SPECTROSCOPY; REACTIVITY; TRANSITION; METALS;

D O I：

10.1016/j.theochem.2008.11.041

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：

We report a first principles study on the structure and energetics of thin films of molybdenum on a (110) surface of rutile TiO2. Mo films with 1 x 1 epitaxy in the coverage range between 0.5 and 2 monolayer are investigated. The most stable structures are those which maximize the number of Mo-Mo bonds. This leads to two-dimensional structures with zigzag Mo-Mo coordination for I monolayer coverage and three-dimensional structures with approximately body-centered cubic coordination for higher coverage. For a coverage up to 1.5 monolayers, the interface Mo atoms preferentially occupy the so-called upper hollow adsorption site with three Mo-O bonds. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：67 / 72

页数：6

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