TITLE

Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters

AUTHOR(S)
Chen, B.; Gomez, M. A.; Sehl, M.; Doll, J. D.; Freeman, David L.
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/1/1996, Vol. 105 Issue 21, p9686
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Using both classical and quantum mechanical Monte Carlo methods, a number of properties are investigated for a single hydrogen atom adsorbed on palladium and nickel clusters. In particular, the geometries, the preferred binding sites, site specific hydrogen normal mode frequencies, and finite temperature effects in clusters from two to ten metal atoms are examined. Our studies indicate that hydrogen is localized in the present systems. The preferred hydrogen binding sites are found to be tetrahedral in clusters with five or fewer metal atoms and octahedral for clusters of six to ten atoms. The exceptions to this rule are Ni9H and Pd9H for which the outside, threefold hollow and the inside tetrahedral sites are preferred, respectively. Hydrogen induced ‘‘reconstruction’’ of bare cluster geometries is seen in seven and ten-atom clusters. © 1996 American Institute of Physics.
ACCESSION #
7610487

 

Related Articles

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics