Structure and Magnetism of Neutral and Anionic Palladium Clusters

الأصل · EN

The properties of neutral and anionic Pdₙ 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<=N<=7 and a spin nonet for N=13 neutral clusters. Structural- and spin-isomers were determined and an anomalous increase of the magnetic moment with temperature is predicted for a Pd₇ ensemble. Vertical electron detachment and ionization energies were calculated and the former agree well with measured values for anionic Pdₙ clusters.