Transforming 2D carbon allotropes into 3D ones through topological mapping: The case of biphenylene carbon (graphenylene)

TL;DR

This paper introduces a topological mapping methodology to transform 2D carbon structures into 3D allotropes, demonstrated by generating novel 3D structures from biphenylene carbon, expanding possibilities for new carbon materials.

Contribution

A novel, general topological mapping approach to derive 3D carbon allotropes from 2D structures, validated with biphenylene carbon and Tubulane structures.

Findings

Successfully mapped biphenylene carbon into Tubulane 12-hexa(3,3)

Generated new 3D structures bcc-C6 and Tubulane X

Method is compatible with any quantum computational approach

Abstract

In this work, we propose a new methodology for obtaining 3D carbon allotrope structures from 2D ones through topological mapping. The idea is to select a 3D target structure and 'slice' it along different structural directions, creating a series of 2D structures. As a proof of concept, we chose the Tubulane structure 12-hexa(3,3) as a target. Tubulanes are 3D carbon allotropes based on cross-linked carbon nanotubes. One of obtained 2D 'sliced' structures was mapped into the biphenylene carbon (BPC). We showed that compressing BPC along different directions can generate not only the target Tubulane 12-hexa(3,3) but at least two other structures, bcc-C6 and an unreported member of the Tubulane family, which we called Tubulane X. The methodology proposed here is completely general, it can be used coupled with any quantum method. Considering that new 2D carbon allotropes, such as the biphenylene carbon network, which is closely related to BPC, have been recently synthesized, the approach proposed here opens new perspectives to obtain new 3D carbon allotropes from 2D structures.