ELECTRONIC AND GEOMETRIC STRUCTURE OF THE CUN CLUSTER ANIONS (N-LESS-THAN-OR-EQUAL-TO-10)

Artikel i vetenskaplig tidskrift, 1990

The structures of the anionic Cu, clusters with n I 10 have been investigated by using correlated wave functions including the effects of core (3d)-valence correlation through a model operator. The Cu core orbitals (including 3d) are described by an effective core potential (ECP). The accuracy of both the ECP description and the treatment of corevalence correlation effects is established by comparing with all-electron calculations for the smaller clusters. Recent experimental data for the electron detachment energy (EDE) and HOMO-LUMO separations is combined with the computed total energies to establish the structure of the observed Cui clusters. The EDE's are found to be strongly structure dependent, which is used to determine which of the low-lying structures is observed experimentally.