Structure, electronic and magnetic properties of the Al12N12 clusters encapsulated with transition metals.

The metal-doped aluminum nitrides have attracted special attention as new technology-related materials owing to their combination of fullerene-like and metallic properties. The structure, electronic and magnetic properties of the TM@Al 1 2 N 1 2 clusters have been investigated by using first principles. The results indicate that the V@Al 1 2 N 1 2 , Ni@Al 1 2 N 1 2 , Zr@Al 1 2 N 1 2 , Rh@Al 1 2 N 1 2 , Ta@Al 1 2 N 1 2 and Pt@Al 1 2 N 1 2 clusters display more structural stability than their neighbors. The Sc@Al 1 2 N 1 2 , V@Al 1 2 N 1 2 , Mn@Al 1 2 N 1 2 , Zn@Al 1 2 N 1 2 , Y@Al 1 2 N 1 2 , Nb@Al 1 2 N 1 2 , Tc@Al 1 2 N 1 2 , Ag@Al 1 2 N 1 2 , Lu@Al 1 2 N 1 2 , W@Al 1 2 N 1 2 and Hg@Al 1 2 N 1 2 clusters are more dynamically stable than their neighbors. The amount of charge transfer between the TM (TM=Ti, Y and Os) atoms and Al 1 2 N 1 2 clusters is the most. The maximum spin densities (3.025 | e | , 2.779 | e | and 3.231 | e |) of the TM@Al 1 2 N 1 2 clusters occur at the subgroup VIIB TM@Al 1 2 N 1 2 clusters. [ABSTRACT FROM AUTHOR]