Equilibrium geometries and electronic properties of neutral and anionic Cun (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 for Nan clusters, 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 in Cun clusters. Finally we interpret successfully the photoelectron spectrum of Cu-3 by accounting for final-state effects.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry