Stability and magnetic properties of V-doped ZnSe clusters

Abstract:

The stabilities and magnetic properties of ZnSe clusters doped with one and two V atoms have been studied in term of a first-principles method. Substitutional, exohedral, and endohedral doping modes are considered. The exohedral isomers are found to be most favorable for both monodoped and bidoped clusters. Most importantly, the total magnetic moments of monodoped clusters are related to dopping pisotion, which have potential utility in new material with tunable magnetic properties.