Structures, electronic and magnetic properties of transition metal inserted W6O18 clusters.

Structures, electronic, and magnetic properties of transition metal (TM) inserted W6O18 clusters have been investigated by using density functional theory. The Ti@W6O18, Ni@W6O18, Zr@W6O18, Rh@W6O18, W@W6O18, and Ir@W6O18 clusters are more structurally stable while the V@W6O18, Fe@W6O18, Zn@W6O18, Y@W6O18, Nb@W6O18, Pd@W6O18, La@W6O18, Re@W6O18, Hg@W6O18 clusters are more chemically stable. The amount of charge transfer between the TM atoms and W6O18 clusters decreases with the increase of the subgroup number except for subgroup number is equal to 11 and 12. The d orbital of the 3d TM@W6O18 clusters start to make the main contributions to Fermi level except for the Cu@W6O18 and Zn@W6O18 clusters. [ABSTRACT FROM AUTHOR]