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Geometric and electronic structures of polymerized C32 fullerenes: Electronic structure tuning by fullerene and carbon nanotube filling

We report first-principles total-energy calculations providing the geometric and electronic structures of polymerized small fullerene C32, and C36- and carbon nanotube (CNT)-filled C32 polymers. We found that the pristine C32 polymer is a semiconductor with a direct bandgap of 1.5 eV, while the filled C32 polymers are metals with the carriers distributed on sp2 carbon atoms in the C32 cage. We also found that the C32 polymer possesses a pair of linear dispersion bands in their valence band because of the π network topology, which is regarded as a graphene-like topology with an internal degree of freedom.