Rippled nanocarbons from periodic arrangements of reordered bivacancies in graphene or SWCNTs

TL;DR

This paper introduces a new defect pattern in graphene and nanotubes that creates rippled, lower-energy nanocarbon structures capable of self-folding into porous networks, with potential semi-metallic properties.

Contribution

It reports a novel defect pattern leading to stable, rippled nanocarbons that can self-assemble into porous networks and exhibit semi-metallic conduction, expanding understanding of defect engineering in carbon nanostructures.

Findings

Rippled nanocarbons have lower energy than previous structures.

Defect patterns enable self-folding into porous networks.

Structures exhibit semi-metallic conduction.

Abstract

We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can be inserted in sheets or tubes either individually or as extended defect lines. Sheets or tubes containing only this defect as a pattern can also be obtained. These fully defective sheets, and most of the tubes, present a very pronounced rippled (wavy) structure and their energies are lower than other structures based on pentagons and heptagons published so far. Another particularity of these rippled carbon sheets is their ability to fold themselves into a two-dimensional porous network of inter- connected tubes upon heat treatment as shown by hybrid Monte Carlo simulations. Finally, contrary to the common belief that pentagon/heptagon based structures are metallic, this work shows that this defect pattern should give rise to semi-metallic conduction.