A DFT study of the stability, structural, electronic and vibrational properties has been performed for different gallium sulfide nanoclusters GaxSy (x + y = 2 - 5). A B3LYP/6-311G(3df) method is employed to optimize the geometries The binding energies (BE), final binding energy (FBE), HOMO-LUMO gaps and the bond lengths have been obtained for all the clusters. For a fixed value of n, we designate the most stable structure the one, which has maximum final binding energy per atom. The binding energy, band gap, dipole moments, vibrational frequencies and infrared intensities have been investigated for the most stable structures. First time any theoretical studies on gallium sulphide clusters are going to be presented. The growth of these most stable structures should be possible in experiments.
