Probing the electronic structures and properties of neutral and charged CaSin- (n = 2-10) clusters using Gaussian-3 theory

► The ground state structure of CaSin (n = 2-10) is substitutional pattern. ► The ground state structure of their anions is also substitutional type. ► The dissociation energy of Mg from MgSin is the smallest compared to Be and Ca. ► The reliable adiabatic electron affinities of CaSin have been presented.