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Home » Research » Publications

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Thermodynamic stability of PdO surfaces

J. Rogal, K. Reuter, M. Scheffler

Physical Review B, 69, 075421, (2004)

DOI: 10.1103/PhysRevB.69.075421

Download: BibTEX

As a first step towards understanding the morphology of PdO crystals we performed a systematic fullpotential density-functional theory study of all possible (1×1) 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 (1×1) 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.

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