A complete nearest-neighbor force field model for C60.
A force field model is developed for C(60) that features 13 force constants representing all interactions between nearest-neighboring atoms. The model is compared with, and tested against, other force field models in the literature. Force constants for C(60) are then deduced by fitting the model to the 14 known optically accessible vibrational frequencies of the molecule. Finally, the model is fitted to two existing theoretical calculations of the complete vibrational spectrum of C(60). Fair agreement is obtained with the theoretical calculations, implying that interactions with atoms other than nearest neighbors are small.
Hands
Ian D
ID
School of Chemical Sciences and Pharmacy, University of East Anglia, Norwich, NR4 7TJ United Kingdom.
Dunn
Janette L
JL
Bates
Colin A
CA