화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.340, 389-394, 2000
First-principles study on the pi electronic structure of nanographite
We studied electronic structure of one-dimensional nanographite ribbons with a pair of zigzag edges by performing first-principles calculations within the local density approximation. The edge state of zigzag ribbons, which was predicted by the previous tight-binding calculations, was well reproduced by the present first-principles scheme. Nearly flat bands of the edge state were seen in zigzag ribbons which are condensed in a manner of AB-stacking as in bulk graphite. We took account of dangling bonds at edge sites and confirmed that the dangling-bond state near the Fermi level does not affect the nearly flat dispersion of the edge state. We also examined electronic structure of zigzag ribbons made up of an odd number of C-C chains and discussed the possibility of lattice distortion.