Optimized 3D structures and energy bands of peanut-shaped C60 polymers
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Optimized three-dimensional (3D) cell structures and energy bands of fused (peanut-shaped) C60 polymers (p55 and p66) have been investigated using the first-principles pseudopotential approach within the local density approximation of the density functional theory. We found that the resulting electronic structure is either metal or semiconductor depending on the shape of the polymer chains and the unit cell structure.
PACS.71.20.Tx Fullerenes and related materials; intercalation compounds 31.15.Ar Ab initio calculations 61.48.+c Fullerenes and fullerene-related materials 73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals 81.05.Tp Fullerenes and related materials
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- J. Onoe, T. Itoh, S. Kimura, S. Ueda, Y. Noguchi, K. Ohno, Phys. Rev. B (submitted) Google Scholar