Structure and Magnetism of Neutral and Anionic Palladium Clusters

Abstract

The properties of neutral and anionic ${\mathrm{Pd}}_{N}$ clusters were investigated with spin-density-functional calculations. The ground-state structures are three dimensional for $N>3$ and they are magnetic with a spin triplet for $2\ensuremath{\le}N\ensuremath{\le}7$ and a spin nonet for $N\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}13$ neutral clusters. Structural and spin isomers were determined and an anomalous increase of the magnetic moment with temperature is predicted for a ${\mathrm{Pd}}_{7}$ ensemble. Vertical electron detachment and ionization energies were calculated and the former agrees well with measured values for ${\mathrm{Pd}}_{N}^{\ensuremath{-}}$.