Theoretical Study of Small Niobium Sulphide Clusters, $Nb_nS_m (m,n=1, 2)$

Abstract

Clusters are well known for their extensive applications in various fields as their properties are quite different from their bulk analog. In the present study, we have investigated various conformers of $Nb_nS_m (n,m=1, 2)$ clusters in their neutral as well as anionic and cationic states. Their stabilities are discussed by calculating binding energies per atom and fragmentation energies against dissociation to $S$ atom. The electronic properties are also explored for all the species.