Real space pseudopotential calculations for copper clusters

摘要

Neutral and anion clusters of copper, Cu-n (n=3-11), are examined using real space pseudopotentials constructed within the local spin density approximation. We predict the ground state structure for each cluster, the binding energy, and the corresponding photoelectron spectra, which we compare to experiment. We find strong final state effects in the photoelectron spectra, especially for the smaller clusters. The binding energy as a function of cluster size tracks well with the measured values, although the magnitude of the binding energy exceeds the experimental values by similar to 20%, as expected for the local spin density approximation. (c) 2006 American Institute of Physics.