Structure and Magnetism of Neutral and Anionic Palladium Clusters

Details Structure and Magnetism of Neutral and Anionic Palladium Clusters Structure and Magnetism of Neutral and Anionic Palladium Clusters

2001-01-16

arxiv.org/abs/physics/0101069v1

Physics

Atomic and Molecular Clusters

5 pages, 3 figures, fig. 2 in color, accepted to Phys. Rev. Lett. (2001)

Scientific paper

10.1103/PhysRevLett.86.2545

The properties of neutral and anionic 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<=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 Pd_7 ensemble. Vertical electron detachment and ionization energies were calculated and the former agree well with measured values for anionic Pd_N clusters.

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