The effect of spillover in the electronic and magnetic properties of Ni, Co, and Fe clusters

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

COMPUTATIONAL MATERIALS SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 1998 vol. 10 p. 440 - 443

0927-0256

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 fee and bee clusters of up to 260 atoms making use of symmetry properties. We obtain magnetic moments per shell and ionization potentials for Ni, Co, and Fe clusters starting from an spd-bulk parametrization.