Impact of oxygen on the work functions of Mo in vacuum and on ZrO2
作者： A. A. Knizhnik , I. M. Iskandarova , A. A. Bagatur’yants , B. V. Potapkin , L. R. C. Fonseca
DOI: 10.1063/1.1861972
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摘要: The electronic properties of molybdenum surfaces and interfaces with monoclinic zirconia (Mo∕m-ZrO2) different stoichiometries are investigated through first-principles calculations. We show that oxygen adsorption on the Mo(110) surface strongly increases Mo vacuum work function, a similar trend is observed for function upon oxygenation stoichiometric Mo∕m-ZrO2 interface, albeit to smaller extent. As expected, interface reduction/oxidation decreases/increases effective function. However, overoxidation leading formation thin MoOx layer between m-ZrO2 (Mo∕MoOx∕m-ZrO2) causes work-function decrease respect value. This result especially surprising because calculations indicate subsurface oxidation slabs Moreover, calculated rutile MoO2(110) slab ∼6.0eV, considerably larger th...
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