Structure, stability, and magnetism of (CoRh)n (n ⩽ 5) alloy clusters: Density-function theory investigations

摘要: Abstract The geometries, stabilities, electronic and magnetic properties of the (CoRh) n (  ⩽ 5) clusters have been systematically investigated by using density functional theory with generalized gradient approximation. calculated results show that most stable structures are similar to those corresponding pure Co 2 Rh except 8 , moreover, these ground state appear ordered arrangement higher symmetry. magnetism alloy all displays ferromagnetic coupling. Compared clusters, local moment atom has prominent enhancement in CoRh  = 2. HOMO/LUMO gap 3 cluster is much smaller than its neighboring clusters. In charge always transfers from atoms atoms.