Ab initio calculation of neutral and singly charged Mgn (n⩽11) clusters

Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mgn, singly charged cationic Mgn+ and singly charged anionic Mgn− clusters consisting of up to 11 atoms have been studied systematically by ab initio method within the norm-conserving pseudopotentials. In addition to the electronic shell effects, the “closed” geometrical structure can also enhance the stability of the clusters. The enhanced stability for the cationic cluster resulted from the removal of an antibonding electron is larger than that for the anionic cluster by promoting an extra electron to occupy a bonding orbital. The density of states (DOS) shows the increase in interaction between valence and unoccupied states leads to an increase in s-p hybridization.