Citation: HAN Guang-Zhan, ZHANG Chao, GAO Ji-Gang, QIAN Ping. Quantum Chemistry Study on the Stable Structures of C₂H₅OH(H₂O)_n (n=1-9) Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(06): 1361-1371. doi: 10.3866/PKU.WHXB20110612 shu

Quantum Chemistry Study on the Stable Structures of C₂H₅OH(H₂O)_n (n=1-9) Clusters

1.
Chemistry and Material Science Faculty, Shandong Agricultural University, Tai′an 271018, Shandong Province, P. R. China

Received Date: 14 January 2011
Available Online: 26 April 2011
Fund Project: 国家自然科学基金(20903063) (20903063)山东农业大学青年科技创新基金(23480)资助项目 (23480)

We studied C₂H₅OH(H₂O)_n (n=1-9) clusters using density functional theory (DFT) at the B3LYP/6-311++G(2d,2p)//B3LYP/6-311++G(d,p) level. We calculated the properties that characterize the C₂H₅OH (H₂O)_n (n=1-9) clusters and these include optimal structures, structural parameters, hydrogen bonds, binding energies, average hydrogen bond strength, natural bond orbital (NBO) charge distributions, and cluster growth rhythm, etc. The results show that the transition from two-dimensional (2-D) cyclic structure to three-dimensional (3-D) cage structure occurs at n=5. Moreover, the lowest energy structure of the C₂H₅OH(H₂O)_n (n=6) cluster is probably a magic number structure as determined by the properties of the second order difference of the binding energy, the formation energy, and the energy gap. Finally, to probe the nature of the hydrogen bond, the properties of the lowest energy structures for the C₂H₅OH(H₂O)_n (n=2-9) clusters were compared with those of pure water clusters (H₂O)_n (n=3-10), and our results show that the hydrogen bonds that form between water molecules in the former are similar to those in the latter.
- Density functional theory,
- C₂H₅OH(H₂O)n clusters,
- Hydrogen bond,
- Magic number
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沈阳化工大学材料科学与工程学院沈阳 110142

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Quantum Chemistry Study on the Stable Structures of C₂H₅OH(H₂O)_n (n=1-9) Clusters