Abstract

Na8TM (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) clusters are optimized by DFT calculations combining the Triple zeta valence plus polarization (TZVP) method to determine magnetic torque values on orbits, point groups, electron structures, and spin density images of the atomic groups. The results indicate that Na atoms in Na8TM cluster strongly affect the total magnetic moment of the whole group of atoms. In a cluster, each Na atom contributes one electron which combines with valence electron of transition metal for creating a sum of valence electron of the cluster. Atomic groups with the highest magnetic moments are Na8V (5 B) and non-magnetic clusters are Na8Ni and Na8Zn. The electronic structure and magnetic properties of the clusters resemble those of some metals and transition metal ions. This study will orientate to substitution in magnetic materials by metal clusters.