Structure and Magnetism of (CoMn)n(n=1-5) Alloy Clusters

All geometry structures of (CoMn)n (n=1-5) clusters were optimized, and the energy, frequence and magnetism of (CoMn)n (n=1-5) clusters were calculated by using the local spin density approximation and generalized gradient approximation of density functional theory. The same ground state structures of CoMn alloy clusters were confirmed in two methods, and magnetism of CoMn alloy ground state clusters was studied systemically. In order to understand structure and magnetism of CoMn alloy clusters better, Co2n (n=1-5) and Mn2n (n=1-5) clusters were calculated by the same method as alloy clusters, whose ground state structure and magnetism were confirmed. Moreover, the ground state structure and magnetism of clusters with the corresponding CoMn alloy clusters was compared. Results indicated that for (CoMn)n (n=1-4) clusters, geometry structures of CoMn alloy clusters are the same as the corresponding pure clusters still, (CoMn)3 and (CoMn)4 exhibit magnetic bistability, show ferromagnetic and anti-ferromagnetic coupling, local magnetic moment of Co, Mn atoms in CoMn alloy clusters almost preserves magnetism of pure clusters still.