Geometric and electronic structures of polymerized C-32 fullerenes: Electronic structure tuning by fullerene and carbon nanotube filling

摘要

We report first-principles total-energy calculations providing the geometric and electronic structures of polymerized small fullerene C-32, and C-36- and carbon nanotube (CNT)-filled C-32 polymers. We found that the pristine C-32 polymer is a semiconductor with a direct bandgap of 1.5 eV, while the filled C-32 polymers are metals with the carriers distributed on sp(2) carbon atoms in the C-32 cage. We also found that the C-32 polymer possesses a pair of linear dispersion bands in their valence band because of the pi network topology, which is regarded as a graphene-like topology with an internal degree of freedom. (C) 2015 The Japan Society of Applied Physics