A DFT investigation on ZnO clusters and nanostructures

The stable structures of the (ZnO)(n) (n = 1-12) were fully optimized with Gaussian 98 program package at B3LYP/6-31G level, and we found that, for n = 1-5, the ring structures is more stable, but for n > 5, the three-dimensional structures is more stable than the ring ones. But the stable ring geometries for n = 9 were not gotten, and when n > 10, the ring structures no longer exist. Our calculation also shows that, with the growth of n the 3D structures are more favorable in energy, and the Zn and 0 atoms tend to adopt higher coordination numbers. Moreover, the stimulated IR spectra can help us distinguish the ring structures from the cubic or hexagonal packing ones. (C) 2008 Published by Elsevier B.V.