ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic stability of PdO surfaces

J. Rogal, K. Reuter, M. Scheffler.

Physical Review B, 69, 075421, (2004)

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.

DOI: 10.1103/PhysRevB.69.075421
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