Quantum Mechanical Investigations for the Interactions between Fullerene and Encapsulated Waters

ABSTRACT. 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 frequen-cies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecule