6533b7d6fe1ef96bd1265d34

RESEARCH PRODUCT

Molybdenum Clusters on a TiO2(110) Substrate Studied by Density Functional Theory.

Peter Krüger

subject

Inorganic chemistrychemistry.chemical_element02 engineering and technologySubstrate (electronics)021001 nanoscience & nanotechnologyEpitaxy01 natural sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCrystallographyGeneral EnergyAdsorptionchemistryMolybdenumOxidation stateRutile0103 physical sciencesCluster (physics)Density functional theoryPhysical and Theoretical Chemistry010306 general physics0210 nano-technology

description

International audience; A theoretical study on molybdenum clusters adsorbed on a rutile TiO2(110) substrate is reported. Using density functional theory, equilibrium geometries, atomic charges, and total energies have been calculated for clusters containing up to five Mo atoms. Isolated Mo adatoms are strongly oxidized and repel each other. The Mo oxidation state is considerably lowered as soon as the first short Mo−Mo bond is formed. The relative stability of different cluster geometries can be understood from the competition between Mo−Mo and Mo−O bonding. Some low-energy structures for two and three Mo atoms involve large displacements of a substrate oxygen atom. The most stable five-atom cluster, a square-based pyramid, is identified as the nucleus of epitaxial growth of body-centered cubic molybdenum films on TiO2(110).

https://hal.archives-ouvertes.fr/hal-00417753