Boron-Doped C Fullerenes for Alkyl Functionalization or Potential Polymerization

Replacing a single carbon atom in C with a boron atom allows the functionalization of one additional carbon atom. Such a process involves little energy cost with regard to the structure of the fullerene. Two such replacements are required if the fullerenes are to act as "pearls on a string". This work shows trends for increasingly higher levels of carbon replacement with boron as well as hydrogenation, methylation, and ethylation of a subsequent carbon atom in such a boron-doped small fullerene. Additionally, dimers are shown to be stable, and the linking ethyl groups actually stabilize the overall structure more than when the ethyl groups are on the surface of the structure and are not serving as linkers. Such stringed fullerenes would certainly have applications to materials science if polymers could be made from these stringed pearls and would be suitable for neutron radiation shielding in spacecraft or spacesuits.