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Electronic Structure Calculations of Pure and Oxidized Copper Clusters Using Jellium and MO - LCAO Models

Published online by Cambridge University Press:  15 February 2011

Henrik Gronbeck ,
Mats Andersson  and
Arne Rosen
Henrik Gronbeck
Affiliation:
Department of Physics, Chalmers University of Technology and University of Göteborg, S-412 96 Göteborg, Sweden
Mats Andersson
Affiliation:
Department of Physics, Chalmers University of Technology and University of Göteborg, S-412 96 Göteborg, Sweden
Arne Rosen
Affiliation:
Department of Physics, Chalmers University of Technology and University of Göteborg, S-412 96 Göteborg, Sweden
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Abstract

A self consistent jellium approach to the chemisorption of molecular oxygen on copper clusters is investigated and compared with local density MO - LCAO calculations. The jellium model is found to be well suited for chemisorption studies and the results explain the main trends in the measured chemisorption properties of O2 on copper clusters.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 351: Symposium V – Molecularly Designed Ultrafine/Nanostructured Materials , 1994 , 15
Copyright
Copyright © Materials Research Society 1994

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References

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