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Science Foundation in China

First-principle study of interaction of H2 and H2O molecules with (ZnO)n(n=3?6) ring clusters
Hua-peng CHEN1, Jian-ning DING2, 3, Ning-yi YUAN2, Xiu-qin WANG2, Cheng-lung CHEN4, Duan WENG1*
1. Department of Materials Science and Engineering, Tsinghua Universtiy, Beijing 100084, China; 2. Center for Low-dimensional Materials, Micro-nano Devices and System, Jiangsu Polytechnic University, Changzhou 213164, China; 3. Key Laboratory of New Energy Source, Changzhou 213164, China; 4. Department of Chemistry, National Sun Yat-sen University, Kaohsiung 80424, Taiwan, China
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.
Keywords:  density functional theory; zinc oxide clusters; atoms in molecules
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