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Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2
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 Title & Authors
Theoretical Study for Structures and Spectroscopic Properties of C60(CH2)nOH (n=0~2) and C60(OH)2
Lee, Ju-Young; Kim, Seung-Joon;
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 Abstract
The possible minimum structures of (n=0~2) and have been optimized using density functional theory (DFT) with the 6-311G (d,f) basis set. The harmonic vibrational frequencies and IR intensities are also determined to confirm that all the optimized geometries are true minima. Also zero-point vibrational energies (ZPVE) have been considered to predict the binding energies. The predicted binding energy of is about 10 kcal/mol more stable than the binding energy of .
 Keywords
;;DFT;Binding energy;
 Language
Korean
 Cited by
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