Small Pd Clusters, up to the Tetramer At Least, Are Highly Mobile on the MgO(100) Surface.

Journal Article · Fri Sep 30 04:00:00 EDT 2005 · Physical Review Letters, 95(14):146103, 1-4

DOI:https://doi.org/10.1103/PhysRevLett.95.146103· OSTI ID:917595

Xu, Lijun; Henkelman, Graeme A; Campbell, Charles T; Jonsson, Hannes

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Density functional theory calculations predict that small clusters of Pd atoms, containing up to at least four atoms, are highly mobile on the MgO(100) surface with the tetramer having the largest diffusion rate at room temperature—larger than the monomer. Surface vacancies are found, however, to bind the larger clusters strongly enough to trap them. These are important considerations when analyzing the growth and sintering of metal islands on oxide surfaces, in particular, the role of point defects.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 917595
• Journal Information: Physical Review Letters, 95(14):146103, 1-4, Journal Name: Physical Review Letters, 95(14):146103, 1-4 Journal Issue: 14 Vol. 95; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ATOMIC CLUSTERS
DENSITY FUNCTIONAL METHOD
Environmental Molecular Sciences Laboratory
MAGNESIUM OXIDES
MASS TRANSFER
PALLADIUM
POINT DEFECTS
SINTERING
SORPTIVE PROPERTIES
VACANCIES