Structure, electronic and vibrational properties of Fe doped (M-X) clusters where M=Al, Ga & In and X-Sb are studied to investigate the changes in, when an electron is either added or removed from the corresponding neutral clusters by Density functional theory with the B3LYP exchange-correlation functional using DGDZVP as the basis set. Firstly geometrical optimizations of the nanoclusters have been done. Later on these optimized geometries are used to calculate the binding energy, HOMO–LUMO gap (band gap), electron affinity and ionization potential, chemical potential and chemical hardness of the clusters. The calculated results reveal that the any change in the configuration of clusters induces significant structural changes which might help in designing of new entities.
