Article ID Journal Published Year Pages File Type
1548785 Progress in Natural Science: Materials International 2010 8 Pages PDF
Abstract

A density functional calculation was performed to investigate the impact of hydrogen and water molecules on zinc oxide clusters (ZnO)n=3–6… X, where X=H2 and H2O. The calculated binding energies were corrected for the basis set superposition error (BSSE). The structural parameters and chemical hardness were calculated for the complexes of zinc oxide clusters and guest molecules. The strength values of the interaction between the clusters and the guest molecules were analyzed based on the topological properties of atoms in molecules (AIM) theory of Bader. The stereo electronic interactions inside the ZnO clusters were analyzed in detail using the natural bond orbital (NBO) analysis.

Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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