GEOMETRIC AND ELECTRONIC-STRUCTURES OF C60H60, C60F60, AND C60H36

Local density functional methods and empirical hydrocarbon potentials are used to study the electronic and geometric structures of icosahedral C60, C60H60, and C60F60. Compared to isolated C60, the C-H and C-F bond strengths of these saturated species are reduced by over 40% and over 15% from the C-H and C-F bond strengths in methane and in tetrafluoromethane, respectively. Similar C-H bond strengths are found for C60H36 and C60H60. Other C60H(n) species are optimized by using empirical potentials. Outward bonding for all hydrogen atoms is not always energetically preferred.