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• W1983582801 abstract "As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the concept of first-principles atomistic thermodynamics we analyze the composition, structure and stability of these PdO orientations in equilibrium with an arbitrary oxygen environment. Within the studied subset of 1 x 1 geometries the polar PdO-terminated PdO(100) orientation turns out to be surprisingly stable over the whole range of experimentally accessible gas phase conditions. Setting up a constrained Wulff construction within the compiled data set, this PdO(100)-PdO facet correspondingly dominates the obtained polyhedron by far. The real PdO crystallite shape will however likely be affected by surface reconstructions, which are not covered by the present study." @default.
• W1983582801 created "2016-06-24" @default.
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• W1983582801 date "2004-02-27" @default.
• W1983582801 modified "2023-10-09" @default.
• W1983582801 title "Thermodynamic stability of PdO surfaces" @default.
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• W1983582801 doi "https://doi.org/10.1103/physrevb.69.075421" @default.
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