Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (06): 1361-1371.doi: 10.3866/PKU.WHXB20110612


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

HAN Guang-Zhan, ZHANG Chao, GAO Ji-Gang, QIAN Ping   

  1. Chemistry and Material Science Faculty, Shandong Agricultural University, Tai′an 271018, Shandong Province, P. R. China
  • Received:2011-01-14 Revised:2011-03-28 Published:2011-05-31
  • Contact: QIAN Ping
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20903063) and Youth Science and Technology Innovation Foundation of Shandong Agricultural University, China (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.

Key words: Density functional theory, C2H5OH(H2O)n clusters, Hydrogen bond, Magic number