Calculations of the Raman spectra of C60 interacting with water molecules

Molecular mechanics and semi-empirical quantum mechanical calculations were conducted to investigate the effect of water interaction on the Raman spectra of C-60 fullerene. It was found that the frequency of the fullerene surface modes H-g(7), A(2g), and H-g(8) shifts to higher wavenumbers as the number of interacting water molecules increased. The Raman peak shift was non-linear and showed an intermediate plateau related to structural changes in the surrounding water molecules. The average C-C bond length was found to be essentially constant within 0.002 angstrom, indicating constant volume for the fullerene molecule. The current results confirm the suitability of C-60 in applications as nanosensor to investigate liquid structures and transitions. (c) 2005 Elsevier B.V. All rights reserved.