FIRST-PRINCIPLES STUDIES OF CuCLUSTERS

C. Massobrio, A. Pasquarello and R. Car
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C. Massobrio: Institut de Physique Expérimentale, Ecole Polytechnique Fédérale de Lausanne, PHB Ecublens, CH-1015 Lausanne, Switzerland
A. Pasquarello: Institut de Physique Expérimentale, Ecole Polytechnique Fédérale de Lausanne, PHB Ecublens, CH-1015 Lausanne, Switzerland;
R. Car: Institut de Physique Expérimentale, Ecole Polytechnique Fédérale de Lausanne, PHB Ecublens, CH-1015 Lausanne, Switzerland;

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 287-291

Abstract: Equilibrium geometries and electronic properties of neutral and anionicCun(n=2, 10)clusters are determined via first-principles calculations which treat s and d electrons on an equal footing. We find cluster shapes similar to those reported in the literature forNanclusters, but the highly coordinated structures are energetically preferred. Electronic states with atomic s character are strongly hybridized with d states and located mostly at the band edges. Angular decomposition of the electronic wave functions shows that the predictions of the shell model are followed only approximately inCunclusters. Finally we interpret successfully the photoelectron spectrum of${\rm Cu}_3^-$by accounting for final-state effects.

Date: 1996
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DOI: 10.1142/S0218625X9600053X

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