Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416761 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
Abstract
We report a first principles study on the structure and energetics of thin films of molybdenum on a (1Â 1Â 0) surface of rutile TiO2. Mo films with 1Â ÃÂ 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 1 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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
P. Krüger, M. Petukhov, B. Domenichini, S. Bourgeois,