First-principles calculations of the electronic structure of one-dimensionalC60polymers

Titus A. Beu, Jun Onoe, Akira Hida
2005 Physical Review B  
The geometrical and electronic properties of two dimers ͑one with C 2h symmetry͒ from the Stone-Wales rearrangement sequence of C 60 dimers ͓described by E. Osawa and K. Honda, Full Sci. Technol. 4, 939 ͑1996͔͒ are investigated by density functional and tight-binding calculations. The trimer and the infinite periodic polymer derived from the C 2h symmetry dimer are shown to continue a decreasing trend of the energy gap between the highest occupied ͑HOMO͒ and the lowest unoccupied ͑LUMO͒
more » ... pied ͑LUMO͒ molecular orbitals to values smaller than 0.1 eV. The very small energy gap, in conjunction with the extension of the HOMO orbital over the whole cross-linkage region, provides an explanation for the observed conducting properties of electron beam irradiated C 60 films.
doi:10.1103/physrevb.72.155416 fatcat:7m6ix5t5mbcrfklxtkrgc2hzpu