Metallic and non-metallic properties of one-dimensional peanut-shaped fullerene polymers

Some kind of one-dimensional (1D) peanut-shaped fullerene polymers (PSFPs) exhibit metallic properties, but their occurrence conditions are not yet clarified. By using the VASP (Vienna ab-initio simulation package) with density functional theory (DFT) and projector augmented wave (PAW) method, we have performed first-principles electronic structure calculations of four basic 1D PSFPs, T1, T2, T6, and T7 (the name of T1–T6 is the same as that of Wang et al. [9]) and two associated 1D PSFPs, T1SW1 and T6SW that are created by generalized Stone–Wales transformation (GSW) from T1 and T6. We found that almost regular six-membered rings connected throughout the tube are necessary to get metallic properties for the 1D PSFPs, although there may be several other conditions to expect metallic properties.

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► We perform first-principles calculations of one-dimensional peanut-shaped fullerene polymers.
► According to our result, some of them exhibit metallic properties.
► Regular hexagons connected throughout the tube are required for metallic properties.