Density-functional study of structural, electronic, and magnetic properties of N-doped ZnnOn (n = 2–13) clusters

The structural, electronic, and magnetic properties of substitutional N-doped ZnnOn (n = 2–13) clusters have been investigated using spin-polarized density-functional theory. For both mono- and bi-doped ZnnOn clusters, their geometrical structures are extremely similar to those of the pristine ZnnOn clusters expect for some local deformations. The HOMO–LUMO gaps of the doped clusters have a noticeable narrowing after N doping, due to the hybridization between N-2p and O-2p states. For the N-monodoped ZnnOn clusters, all isomers are magnetic with a magnetic moment of 1 μB, which is mainly contributed by the N-2p states. However, for the bidoped clusters, magnetism is quite sensitive to the geometry and to the local bonding environment. The energetically favorable states of N-bidoped ZnnOn clusters depend on the interactions between the two N dopants.