On the thermodynamic stability of PdO surfaces

Details On the thermodynamic stability of PdO surfaces On the thermodynamic stability of PdO surfaces

2003-10-10

arxiv.org/abs/cond-mat/0310235v1

Phys. Rev. B 69, 075421 (2004)

Physics

Condensed Matter

Materials Science

8 pages including 5 figures, related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

Scientific paper

10.1103/PhysRevB.69.075421

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.

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