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http://dx.doi.org/10.5012/jkcs.2015.59.1.9

Quantum Mechanical Investigations for the Interactions between Fullerene and Encapsulated Waters  

Kim, Sung-Hyun (Department of Chemistry, HanNam University)
Shin, Chang-Ho (KT&G Central Research Institute)
Kim, Ji-Sun (Department of Chemistry, HanNam University)
Kang, So-Yung (Department of Chemistry, HanNam University)
Kim, Seung-Joon (Department of Chemistry, HanNam University)
Publication Information
Journal of the Korean Chemical Society / v.59, no.1, 2015 , pp. 9-17 More about this Journal
Abstract
The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.
Keywords
Fullerene; $(H_2O)_n@C_{60}$ cluster; DFT; H-bond interaction;
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