Cluster calculations of the electronic structure of transition metal surfaces

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

doi:10.1016/0039-6028(75)90141-7

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Cluster calculations of the electronic structure of transition metal surfaces

Journal article

Peer reviewed

Cluster calculations of the electronic structure of transition metal surfaces

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

Surface Science, Vol.53(1), pp.409-428

1975

DOI: https://doi.org/10.1016/0039-6028(75)90141-7

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Abstract

The electronic structure and charge distributions for 13-atom clusters of 3d transition metals (Fe, Ni. Cu) have been calculated using a scattered wave technique. The cluster geometry is chosen to display features of stepped and flat surfaces. Many states in the band show pronounced charge lobes in the neighbourhood of edge and corner atoms, suggesting that these are active sites in these metals. These lobes are more extensive for lighter elements in the series and, for a given element, more diffuse at lower energies in the d-band. Charge expansion from the centre of the cluster to the edge atoms is a general feature, and the stepped surfaces show a variety of bonding orbitals not present on the flat surface.

Details

Title: Cluster calculations of the electronic structure of transition metal surfaces
Authors/Creators: R.O. Jones (Author/Creator) - Forschungszentrum Jülich
P.J. Jennings (Author/Creator) - Forschungszentrum Jülich
G.S. Painter (Author/Creator) - Forschungszentrum Jülich
Publication Details: Surface Science, Vol.53(1), pp.409-428
Publisher: Elsevier BV
Identifiers: 991005545270107891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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