On the metallic droplet model for successive ionization potentials of metal clusters ‐ relativistic electronic structure investigations of the icosahedral gold cluster Au55

Abstract

AbstractWe have carried out relativistic electronic structure calculations on the naked cluster Au55 in icosahedral geometry using the linear combination of Gaussian‐type orbitals density functional (LCGTO‐DF) method. The one‐electron level spectrum is discussed and compared to that of the jellium model which is able to reproduce the s‐type level manifold of Au55 only qualitatively. Furthermore, a series of successive ionization potentials and electron affinities of the cluster has been calculated. The remarkable agreement of the all‐electron LCGTO‐DF results with those of the metallic droplet model indicates that the naked cluster Au55 acts like an almost perfect electron reservoir. In this respect a gold particle of about 50 atoms may mark the onset of the metallic regime.