Theoretical Study for Structures and Spectroscopic Properties of C₆₀(CH₂)_nOH (n=0∼2) and C₆₀(OH)₂

The possible minimum structures of C₆₀(CH₂)_nOH (n=0∼2) and C₆₀(OH)₂ 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 C₆₀CH₂OH is about 10 kcal/mol more stable than the binding energy of C₆₀OH