Calculations of the Raman Spectra of C₆₀ Interacting with Water Molecules

Authors

Maher S. Amer, Wright State University - Main CampusFollow
James A. Elliott
John F. Maguire
Allan H. Windle

Document Type

Article

Publication Date

8-15-2005

Abstract

Molecular mechanics and semi-empirical quantum mechanical calculations were conducted to investigate the effect of water interaction on the Raman spectra of C₆₀fullerene. 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 Å, indicating constant volume for the fullerene molecule. The current results confirm the suitability of C₆₀ in applications as nanosensor to investigate liquid structures and transitions.

Repository Citation

Amer, M. S., Elliott, J. A., Maguire, J. F., & Windle, A. H. (2005). Calculations of the Raman Spectra of C₆₀ Interacting with Water Molecules. Chemical Physics Letters, 411 (4-6), 395-398.
https://corescholar.libraries.wright.edu/mme/277

DOI

10.1016/j.cplett.2005.06.057