Structural and magnetic properties ofFenclusters at the Al (001) surface: Early transition from paramagnetic to ferromagneticFen

摘要: Using the (re)modified embedded atom method, an extension of model that includes angular forces and second-nearest-neighbor interactions, we performed quenched molecular-dynamics simulations to compute lowest-energy structures Fe n clusters (n=2-20,25) supported on or in top few layers Al (001) surface. Embedded were always more stable than adsorbed clusters, formed either linear chains (for n=3 5) warped single-layer close-packed islands n=4 n≥6). Determination spin-polarized electronic structure using a self-consistent tight-binding method showed that, due hybridization between sp d states, are nonmagnetic for n=2-10. However, larger sizes they can sustain magnetic moments.