Morphology of mesoscopic Rh and Pd nanoparticles under oxidizing conditions

Autor(en)

Florian Mittendorfer, Nicola Seriani, Orest Dubay, Georg Kresse

Abstrakt

The thermodynamic equilibrium shape of rhodium and palladium crystals are predicted under conditions from ultrahigh vacuum to high oxygen pressures using the Gibbs-Wulff construction. The analysis is based on data obtained from ab initio calculations for the adsorption of oxygen on the low-index (111), (100), and (110) surfaces, and the stepped (311), (211), and (331) surfaces. While the close-packed (111) facets dominate the shape in the low-coverage cases, the higher adsorption energies at the more open surfaces lead to a rounding of the crystallite. A linear correlation between the surface energies of the clean surfaces and the respective adsorption energies is found. © 2007 The American Physical Society.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

76

Anzahl der Seiten

4

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.76.233413

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/11963a59-0b8a-46bd-a647-84e29df1ca41