Structures and electronic properties of the MgnN and Mgn-1N2 (n = 1–6) clusters

The structures, stability and electronic attributes of the MgnN and MgnN2 (n = 1–6) clusters have been investigated by using density functional theory. N2 molecules prefer to approach more Mg atoms for Mgn−1N2 (n = 1–5) clusters. Structural stability of the MgnN and Mgn−1N2 clusters increases as the N ratio increases. The Mgn−1N2 clusters are more chemically stable and the MgnN clusters exhibit higher chemical activity. N atom replacing results in a stronger non-localization of electrons than N2 replacing. The internal electron transfers from 3 s to 3p orbitals of the Mg atoms are more than those from 2 s to 2p orbitals of the N atoms.