6533b86efe1ef96bd12cc720
RESEARCH PRODUCT
Adsorption and diffusion of a molybdenum atom on theTiO2(110)surface: A first-principles study
Abu Md. AsaduzzamanPeter Krügersubject
Surface (mathematics)Materials scienceDiffusionchemistry.chemical_element02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciences0104 chemical sciencesElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceCrystallographyAdsorptionchemistryMolybdenumAtomPhysics::Atomic and Molecular ClustersSurface layerAtomic physics0210 nano-technologyElectronic propertiesdescription
A study on the structure and energetics of a single molybdenum atom adsorbed on the $\mathrm{Ti}{\mathrm{O}}_{2}(110)$ surface is reported. All possible adsorption sites have been determined. Moreover, it is found that incorporation of the Mo atom into the first surface layer leads to considerably more stable structures than on any adsorption site. Different channels for migration of the molybdenum atom have been identified. The diffusion barriers of these channels have been determined. The results on structure and energetics are discussed by analyzing the electronic properties of the $\mathrm{Mo}∕\mathrm{Ti}{\mathrm{O}}_{2}(110)$ systems.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-09-12 | Physical Review B |