An enhanced bonding model for C60 and its ions Original Research Article

A Hückel model is developed for the bonds in buckminsterfullerene that simultaneously allows for bond alternation and the sphericity of the molecule. The theory is made self-consistent by comparison with the bond lengths determined by experiment and yields estimates of the bond orders and stretching force constants for the bonds in C60. The theory also allows predictions to be made for buckminsterfullerene ions of icosahedral symmetry. Two doping trends are considered: the changes in bond lengths and the changes in the frequencies of the ag modes of vibration. It is found that the theory gives a good account of both trends.