Cage-shaped carbon cluster-fullerene-is a new condensed state of carbon, whichis different from graphite and diamond. Fullerene C<sub>60</sub> which has the truncatedicosahedron structure is the most inten...Cage-shaped carbon cluster-fullerene-is a new condensed state of carbon, whichis different from graphite and diamond. Fullerene C<sub>60</sub> which has the truncatedicosahedron structure is the most intensively studied one because of its large amountin synthesis. Using different analysis and calculation methods, one can obtain differ-ent energy band gaps of C<sub>60</sub> solid ranging from 2.6 to 1.5 eV. As to C<sub>60</sub> molecule,using LDA method, the gap from HOMO （highest occupied molecular orbit） toLUMO （lowest unoccupied molecular orbit）is 1.9 eV, while using SSH model,展开更多
基金Project partly supported by the Excitation Process Laboratory in Changchun Institute of Physics, Academia Sinica.
文摘Cage-shaped carbon cluster-fullerene-is a new condensed state of carbon, whichis different from graphite and diamond. Fullerene C<sub>60</sub> which has the truncatedicosahedron structure is the most intensively studied one because of its large amountin synthesis. Using different analysis and calculation methods, one can obtain differ-ent energy band gaps of C<sub>60</sub> solid ranging from 2.6 to 1.5 eV. As to C<sub>60</sub> molecule,using LDA method, the gap from HOMO （highest occupied molecular orbit） toLUMO （lowest unoccupied molecular orbit）is 1.9 eV, while using SSH model,
