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Calculations on Ni clusters: An equivalent crystal theory and LCAO approach

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Abstract

The structure and electronic properties of small nickel clusters are studied using Equivalent Crystal Theory (ECT) and a parametrised LCAO method. The minimum energy structure is obtained using ECT with Monte Carlo techniques. The LCAO method is then used to study the electronic properties of the optimised clusters

Topics: QC
Publisher: WORLD SCIENTIFIC PUBL CO PTE LTD
OAI identifier: oai:wrap.warwick.ac.uk:18053
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