Dimensional dependence of electronic structure of fullerene polymers.
Fullerene polymers made of C(60) are systematically investigated by means of a first-principles pseudopotential approach within the local density approximation of the density functional theory. We assume 10 different structures of fullerene polymers. The first three are C(60) polymer networks cross-linked by [2+2] cycloadditional four-membered rings, and the other seven are composed of peanut-shaped fused C(60) polymer chains cross-linked by either seven-membered rings or eight-membered rings. Owing to the overlap of wave functions as well as the hybrid networks of sp(2)-like (3-fold coordinated) and sp(3)-like (4-fold coordinated) carbon atoms, the electronic structure is considerably different from each other. We find that the resulting electronic structure is either semiconductor or semimetal depending on the spatial dimensionality of materials.
Ueda
Sho
S
Department of Physics, Yokohama National University, 79-5 Tokiwadai, Yokohama 240-8501, Japan.
Ohno
Kaoru
K
Noguchi
Yoshifumi
Y
Ishii
Soh
S
Onoe
Jun
J