The structural and electronic properties of InnN(n=1-13) clusters

The structural and electronic properties of InnN(n=1-13) clusters have been investigated by density-functional theory with the generalized gradient approximation. The results indicate that the equilibrium structures of InnN are linear for n=1,2, planar for n=3-5, and three dimensional for n=6-13. Maximum peaks were observed for InnN clusters at n=3,7,9 on the size dependence for second-order energy difference. These imply that these clusters possess relatively higher stability, which is consistent with the case of binding energy per atom. Moreover, the results show that the bonding in small InnN clusters has a little ionic character by Mulliken population analysis. The energy gap between the highest occupied and lowest unoccupied molecular orbitals, the vertical ionization potential and electron vertical affinity (VIP and VEA) form an even-odd alternating pattern with increasing cluster size. In general, the VIP tends to lower as the cluster size increases, while the VEA tends to increase as the cluster size increases.