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Physical Review B
Article
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Article . 2004
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Physical Review B
Article . 2004 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Thermodynamic stability of PdO surfaces

Authors: Rogal, J.; Reuter, K.; Scheffler, M.;

Thermodynamic stability of PdO surfaces

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 $(1\ifmmode\times\else\texttimes\fi{}1)$ 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 $(1\ifmmode\times\else\texttimes\fi{}1)$ 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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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
208
Top 1%
Top 1%
Top 10%
Green
bronze