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Impact of oxygen on the work functions of Mo in vacuum and on
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10.1063/1.1861972
/content/aip/journal/jap/97/6/10.1063/1.1861972
http://aip.metastore.ingenta.com/content/aip/journal/jap/97/6/10.1063/1.1861972

Figures

Image of FIG. 1.
FIG. 1.

Density of states of bulk zirconia calculated with the LCAO-PP approach.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

Dependence of density of states on the surface stoichiometry. Solid line: stoichiometric slab; line with circles: 0.5-ML O coverage.

Tables

Generic image for table
Table I.

Experimental and calculated work function (WF, in eV) and surface energy (SE, in ) for different Mo surfaces.

Generic image for table
Table II.

Mo(110) work-function dependency on the O surface coverage (columns 2 and 3) and surface coverage plus subsurface oxidation (column 4).

Generic image for table
Table III.

valence-band offset for different interface stoichiometries.

Generic image for table
Table IV.

Charge distribution in interfaces.

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/content/aip/journal/jap/97/6/10.1063/1.1861972
2005-03-14
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Impact of oxygen on the work functions of Mo in vacuum and on ZrO2
http://aip.metastore.ingenta.com/content/aip/journal/jap/97/6/10.1063/1.1861972
10.1063/1.1861972
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