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

P.J. Jennings; G.S. Painter; R.O. Jones

doi:10.1016/0039-6028(76)90418-0

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

Journal article

Peer reviewed

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

P.J. Jennings, G.S. Painter and R.O. Jones

Surface Science, Vol.61(1), pp.255-271

1976

DOI: https://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.

Details

Title: Local densities of states and bonding properties of 3d-transition metal clusters
Authors/Creators: P.J. Jennings (Author/Creator)
G.S. Painter (Author/Creator)
R.O. Jones (Author/Creator)
Publication Details: Surface Science, Vol.61(1), pp.255-271
Publisher: Elsevier BV
Identifiers: 991005540582707891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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