Morphology and magnetism of Fe monolayers and small Fenclusters (n= 2–19) supported on the Ni(111) surface

摘要: Using the modified embedded atom model in conjunction with a self-consistent tight-binding method, we investigated lowest-energy structures of Fe monolayers and isolated Fen clusters (n = 2–19) supported on Ni(111) surface. In keeping experimental findings, our calculations predict that atoms monolayer occupy face-centred cubic (fcc) rather than hexagonal close-packed (hcp) sites. Likewise agreement experiment found layers stack pseudomorphic fcc structure up to two monolayers, beyond which they as bcc(110). The are predicted be two-dimensional islands maximizing number nearest-neighbour bonds among adsorbed atoms, their average magnetic moments per decrease towards almost monotonically n increases. Finally, pair Fe3 were exhibit virtually no interaction each other even when separated by only one atomic row, i.e. so long do not coalesce retain individual properties.