Density of states of bulk zirconia calculated with the LCAO-PP approach.
Structure of pure and oxidized Mo(110) surfaces: (a) clean Mo (110) surface, (b) 0.5-ML adsorbed O atoms, (c) 1-ML adsorbed O atoms, and (d) 2-ML adsorbed O atoms (with subsurface oxidation). Black: O; gray: Mo.
Structure of the interfaces: (a) stoichiometric, (b) 0.5-ML O-rich interface, (c) 1.5-ML O-rich interface with subsurface Mo oxidation, and (d) O-poor interface. Light gray:Zr; black: O; gray: Mo.
Density of states projected on the bulk part of the slab for the stoichiometric (solid) and with extra 0.5-ML interfacial O (line with circles) interfaces.
Dependence of density of states on the surface stoichiometry. Solid line: stoichiometric slab; line with circles: 0.5-ML O coverage.
Experimental and calculated work function (WF, in eV) and surface energy (SE, in ) for different Mo surfaces.
Mo(110) work-function dependency on the O surface coverage (columns 2 and 3) and surface coverage plus subsurface oxidation (column 4).
valence-band offset for different interface stoichiometries.
Charge distribution in interfaces.
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