Structure and Magnetism of Neutral and Anionic Palladium Clusters
M. Moseler, H. Hakkinen, R. N. Barnett, U. Landman
Abstract
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.
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