Abstract
The pure Znm (m = 2–10), mixed ZnmOm (m = 1–10), ZnmO10− m (m = 1–9) clusters and the univalent and divalent ring-like ZnmOm (m = 2–10) cluster ions are systematically investigated by using Amsterdam density functional (ADF) program with Triple-zeta with two polarization functions basis set in conjunction with self-consistent field. Our calculated results show that the Zn4 and Zn7 clusters are the magic clusters. The structures of the ZnmOm (m = 1–10) clusters evolve from two-dimension to three-dimension after m = 8. For the ZnmO10− m (m = 1–9) clusters, the Zn-rich structures evolve gradually from three-dimension to plane with an increase in the O ratios. The Zn5O5 cluster with equal ratio has a two dimensional structure. In the O-rich clusters, the O dimers can be easily detached from them. The O and Zn atoms partly adopt sp2 and sp hybridization, respectively, in the ring-like ZnmOm (m = 2–10) clusters and their ions. Gain and loss charge would affect the degree of hybridization and change their geometries. Their structural changes can be explained by valence bond theory.
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