The Magnetism and Substrate Effects of Co3 Clusters on Cu(111), Pd(111), Ne(111) and Two Polar ZnO Surfaces

Abstract

The magnetic moments of Co3 clusters on Cu(111), Pd(111), Ne(111) and two polar ZnO surfaces non-magnetic substrates are investigated using first-principles methods based on density-functional theory. Calculated results reveal that the Co magnetic moments are strongly affected by the geometrical structure of the clusters, the interactions between magnetic adatoms and the substrates. Moreover, it is found that the magnetic moments of Co3 clusters on diverse substrates are quite different. Meanwhile, the orbit annihilating induced from the crystalline field of the substrates and the electron transfer from Co3 adatoms to the substrate atoms are used to explain the different change of the average magnetic moments of Co3 on Cu(111), Pd(111), Ne(111).