Geometric and magnetic properties of the neutral MPb10 and [MPb10]2 clusters (M = Fe, Co, Ni)

The geometric properties of the MPb10 monomers and their dimers (M = Fe, Co, Ni) are studied using the density-functional method. A lot of geometries of MPb10 have been searched. We found that the transition metal (M = Fe, Co, Ni) atom is favorable to be encapsulated into the Pb10 cage, and the structure of MPb10 with an encapsulated square antiprism is energetically favorable. Furthermore, these monomers could be assembled stable dimers and retain their structural identity. The most stable structure of the [MPb10]2 dimer is the two MPb10 monomers to be bound at the triangles facing upside down to each other. In addition, the weak interaction as well as the stability of NiPb10 cluster, suggests that NiPb10 seems better adapted for the purposes of cluster assembling. Meanwhile, the magnetic properties of these monomers and dimers are also investigated.