A DFT study on the structural and electronic properties of Barium Sulfide nanoclusters

The realistic clusters of BaS were completely optimized using B3LYP/LanL2DZ basis set. The possible structures such as linear, ring and three dimensional structures were optimized for the structural stability using calculated energy and binding energy. The dipole moment and point symmetry were also studied for different structures. The electronic properties were studied with the help of HOMO-LUMO gap, ionization potential and electron affinity. The information reported for various structures of BaS will give an insight tosynthesizea proper structure which will find its potential importance in engineering applications.