Theoretical study of small clusters of Iron-doped Group III antimonides- Fe (M-X) where M=Al, Ga and In and X-Sb

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 elec tron is either added or removed from the correspond ing neutral clusters by Density functional theory with the B3LY P exchange-correlation functional using DGDZVP as t he basis set. Firstly geometrical optimizations of the nanoc lusters have been done. Later on these optimized ge ometries are used to calculate the binding energy, HOMO‐LUMO gap (band gap), electron affinity and ionization poten tial, chemical potential and chemical hardness of the clu sters. The calculated results reveal that the any c hange in the configuration of clusters induces significant struc tural changes which might help in designing of new entities.