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KMID : 1059520150590010009
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Journal of the Korean Chemical Society
2015 Volume.59 No. 1 p.9 ~ p.17
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Quantum Mechanical Investigations for the Interactions between Fullerene and Encapsulated Waters
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Kim Sung-Hyun
Shin Chang-Ho
Kim Ji-Sun
Kang So-Yung
Kim Seung-Joon
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Abstract
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The density functional theory (DFT) calculations on (H2O)n@C60, (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 (H2O)n and (H2O)n@C60, (n=1-10) clusters.
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KEYWORD
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Fullerene, (H2O)n@C60 cluster, DFT, H-bond interaction
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