DOI: 10.1063/1.451913. Interaction of atomic oxygen with copper clusters

Interaction of atomic oxygen with copper clusters

10.1063/1.451913

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The chemisorption of atomic oxygen on Cu(001) is treated using a many-electron embedding theory in which the copper lattice is modeled as a 25-atom cluster. Of the three high symmetry sites investigated—fourfold, bridge, and atop-atom—the fourfold site is found to be most stable, with a dissociation energy of ∼6.1 eV (r⊥=0.7 Å), while the atop-atom configuration corresponds to the least stable site for atomic oxygen adsorption. The atop-atom site yields a radical-like state, ‘‘O−’’, whereas the open sites involve an oxide-like state, ‘O2−’, for oxygen. The principal valence ionization from oxygen is found to occur ∼8–10 eV below the vacuum level. The results of calculations on smaller clusters, CunO, n=2–5, are found to be in qualitative agreement with the results for Cu25O.

Bibliography

Madhavan, P. V., & Newton, M. D. (1987). Interaction of atomic oxygen with copper clusters. The Journal of Chemical Physics, 86(7), 4030â4037.

Authors 2

P. V. Madhavan (first)
M. D. Newton (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:52 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 9:26 a.m.)
Issued	38 years, 5 months ago (April 1, 1987)
Published	38 years, 5 months ago (April 1, 1987)
Published Print	38 years, 5 months ago (April 1, 1987)

Funders 0

None

BibTeX

@article{Madhavan_1987, title={Interaction of atomic oxygen with copper clusters}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451913}, DOI={10.1063/1.451913}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Madhavan, P. V. and Newton, M. D.}, year={1987}, month=apr, pages={4030–4037} }

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