Magnetic moments of Ni monolayers and small ground-state Ni clusters at the Al „001... surface

Using the embedded atom model potential proposed for Ni-Al systems by Voter and Chen, we performed molecular-dynamics simulations to compute the quenched structures of small Nin clusters (n<10) deposited on or just beneath the Al ~001! surface. Embedded clusters were always more stable than adsorbed clusters. Determination of spin-polarized electronic structures using a self-consistent spd tight-binding method showed that, due to hybridization between the Al sp and Ni d states, embedded Nin clusters and adsorbed or embedded Ni monolayers are nonmagnetic.