GeometryDependence of Electronic and Energetic Properties of One-DimensionalPeanut-Shaped Fullerene Polymers.

Inthe present study, we investigate different types of 1D peanut-shapedfullerene polymers (PSFPs) using density functional theory to understandthe electronic states and the energetic stability of curved carbonnanomaterials. We generated 53 different models of the 1D PSFPs bymeans of the generalized Stone–Wales transformations and performedstructural optimization for each model. Band structures of the 1DPSFPs exhibit either metallic or semiconducting property accordingto the geometrical structures. We find that the energetic stabilityof the 1D PSFPs depends on the geometry: the more octagon and pentagon–octagonpairs (heptagons and hexagon–heptagon pairs) in their geometricalstructures, the more stable (unstable) the 1D PSFPs. [ABSTRACT FROM AUTHOR]