Structure and magnetism of neutral and anionic palladium clusters.
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 < or = N < or = 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 agrees well with measured values for Pd(-)(N).
Moseler
M
M
School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430, USA.
Häkkinen
H
H
Barnett
R N
RN
Landman
U
U