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Cluster calculations of the electronic structure of transition metal surfaces

Jones, R.O., Jennings, P.J. and Painter, G.S. (1975) Cluster calculations of the electronic structure of transition metal surfaces. Surface Science, 53 (1). pp. 409-428.

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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.

Item Type: Journal Article
Publisher: Elsevier BV
Copyright: © 1975 Published by Elsevier B.V.
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