Fulleryne, a new member of the carbon cages family

TL;DR

This paper introduces a new class of nanostructures called fullerynes, based on density functional theory, which are more chemically stable than fullerenes and have potential applications in energy storage and nanotechnology.

Contribution

The study proposes and characterizes a new family of pseudo-fullerenes called fullerynes with triple bonds, expanding the family of carbon nanostructures with unique properties.

Findings

Fullerynes have negative electron affinities, indicating high chemical stability.

Fullerynes can be used for ion and gas storage at the nanoscale.

Potential application as electrodes in lithium-ion batteries.

Abstract

In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and structures derived from fullerenes. We compare the structural and electronic properties of these structures with those of two common fullerene and fullerene systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.