Electronic Structure, Electrical and Magnetic Properties of RMo8O14 Compounds (R = La, Ce, Pr, Nd, Sm) Containing Bicapped Mo8 Clusters
文摘
Magnetic and electrical resistivity properties of RMo8O14 (R = La, Ce, Pr, Nd, Sm) compounds containing differentbicapped-octahedral Mo8 clusters are discussed. Extended Hückel (EH) molecular calculations were carried out inorder to study the influence of the position of metal capping atoms on the electronic structure of different Mo8isomers. Different optimal metal electron counts are possible for these clusters. Periodic density functional calculationsconfirm the molecular character of these compounds and allow the understanding of their semiconducting andmagnetic properties.