Structure and Magnetism of Neutral and Anionic Palladium Clusters (original) (raw)

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 Pd − N .