DOI: 10.1063/1.472798. Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters

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

10.1063/1.472798

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Chen, B., Gomez, M. A., Sehl, M., Doll, J. D., & Freeman, D. L. (1996). Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters. The Journal of Chemical Physics, 105(21), 9686â9694.

Authors 5

B. Chen (first)
M. A. Gomez (additional)
M. Sehl (additional)
J. D. Doll (additional)
David L. Freeman (additional)

References 23 Referenced 20

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 10:01 p.m.)
Indexed	3 months ago (May 23, 2025, 3:28 a.m.)
Issued	28 years, 8 months ago (Dec. 1, 1996)
Published	28 years, 8 months ago (Dec. 1, 1996)
Published Print	28 years, 8 months ago (Dec. 1, 1996)

Funders 0

None

BibTeX

@article{Chen_1996, title={Theoretical studies of the structure and dynamics of metal/hydrogen systems: Diffusion and path integral Monte Carlo investigations of nickel and palladium clusters}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472798}, DOI={10.1063/1.472798}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chen, B. and Gomez, M. A. and Sehl, M. and Doll, J. D. and Freeman, David L.}, year={1996}, month=dec, pages={9686–9694} }

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