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Local densities of states and bonding properties of 3d-transition metal clusters

Jennings, P.J., Painter, G.S. and Jones, R.O. (1976) Local densities of states and bonding properties of 3d-transition metal clusters. Surface Science, 61 (1). pp. 255-271.

Link to Published Version: http://dx.doi.org/10.1016/0039-6028(76)90418-0
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Abstract

Electronic structures have been calculated for 13-atom clusters of 3d-transition metal atoms. The cluster geometry has features of both stepped and flat surfaces and the results demonstrate certain trends which parallel those of the bulk: (1) broader d-bands and more extended d-orbitals for lighter elements, (2) states near the top of the band are anti-bonding and more contracted than the bonding states near the bottom of the band, (3) gross details of the densities of states of clusters and bulk are similar. Cluster energy distributions are, however, more complex due to the lower symmetry at the surface, and edge and corner atoms show pronounced charge redistributions as a result of interactions among neighbouring d-orbitals. Some consequences of the results are discussed, and an assessment made of the scattered-wave cluster technique for chemisorption studies.

Item Type: Journal Article
Publisher: Elsevier BV
Copyright: © 1976 Published by Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/24660
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