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A molecular full-potential LMTO calculation for copper clusters

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Abstract

We study the electronic properties of small (10-20 atoms) copper clusters using the newly-developed molecular full-potential linearized muffin-tin orbital two-centre-fit (TCF) method of Methfessel and van Schilfgaarde. The geometric structures of the clusters had earlier been determined by us through simulated annealing using the Equivalent Crystal Theory to compute total energies. We report the variation of the binding energy, as obtained from the TCF calculations, with cluster size and compare these to the binding energies determined, for the same structures, from the ECT. WP also show the variation of the HOMO-LUMO gap with cluster size, and the pseudo-density of states for select cluster sizes

Topics: QC
Publisher: WORLD SCIENTIFIC PUBL CO PTE LTD
OAI identifier: oai:wrap.warwick.ac.uk:17823
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