Electronic properties of transition-metal clusters: Consideration of the spillover in a bulk parametrization

JAVIER GUEVARA; ANA MARÍA LLOIS; FRANCISCO PARISI; MARIANA WEISSMANN

PHYSICAL REVIEW B

AMER PHYSICAL SOC

Lugar: New York; Año: 1997 vol. 55 p. 13283 - 13287

1098-0121

We calculate the electronic structure of 3d transition-metal clusters with a model Hamiltonian that takes into account electron spillover at the cluster surface and uses bulk parameter values for the interactions. We perform calculations for fcc and bcc clusters of up to 177 atoms making use of symmetry properties. We obtain magnetic moments and ionization potentials for Ni, Co, and Fe clusters, and compare with different experimental results inferring that the essential features of the electronic and magnetic properties are reproduced, starting from an spd-bulk parametrization, if a realistic approach for electron spillover is considered.