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.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► 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.