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Article Dans Une Revue Journal of Molecular Structure: THEOCHEM Année : 2009

Molybdenum thin film growth on a TiO2 (1 1 0) substrate.

Résumé

We report a first principles study on the structure and energetics of thin films of molybdenum on a (1 1 0) surface of rutile TiO2. Mo films with 1 × 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

Dates et versions

hal-00418590 , version 1 (21-09-2009)

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Peter Krüger, M. Petukhov, B. Domenichini, S. Bourgeois. Molybdenum thin film growth on a TiO2 (1 1 0) substrate.. Journal of Molecular Structure: THEOCHEM, 2009, 903 (1-3), pp.67-72. ⟨10.1016/j.theochem.2008.11.041⟩. ⟨hal-00418590⟩
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