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[Formula: see text]N[Formula: see text] clusters have been investigated by using first principles. The results indicate that the V@Al[Formula: see text]N[Formula: see text], Ni@Al[Formula: see text]N[Formula: see text], Zr@Al[Formula: see text]N[Formula: see text], Rh@Al[Formula: see text]N[Formula: see text], Ta@Al[Formula: see text]N[Formula: see text] and Pt@Al[Formula: see text]N[Formula: see text] clusters display more structural stability than their neighbors. The Sc@Al[Formula: see text]N[Formula: see text], V@Al[Formula: see text]N[Formula: see text], Mn@Al[Formula: see text]N[Formula: see text], Zn@Al[Formula: see text]N[Formula: see text], Y@Al[Formula: see text]N[Formula: see text], Nb@Al[Formula: see text]N[Formula: see text], Tc@Al[Formula: see text]N[Formula: see text], Ag@Al[Formula: see text]N[Formula: see text], Lu@Al[Formula: see text]N[Formula: see text], W@Al[Formula: see text]N[Formula: see text] and Hg@Al[Formula: see text]N[Formula: see text] clusters are more dynamically stable than their neighbors. The amount of charge transfer between the TM (TM=Ti, Y and Os) atoms and Al[Formula: see text]N[Formula: see text] clusters is the most. The maximum spin densities (3.025 [Formula: see text], 2.779 [Formula: see text] and 3.231 [Formula: see text]) of the TM@Al[Formula: see text]N[Formula: see text] clusters occur at the subgroup VIIB TM@Al[Formula: see text]N[Formula: see text] clusters.