Penta-graphene: A new carbon allotrope

Shunhong Zhang; Jian Zhou; Qian Wang; Xiaoshuang Chen; Yoshiyuki Kawazoe; Puru Jena

doi:10.1073/pnas.1416591112

Edited by Ho-kwang Mao, Carnegie Institution of Washington, Washington, DC, and approved January 5, 2015 (received for review August 28, 2014)

Significance

Carbon has many faces––from diamond and graphite to graphene, nanotube, and fullerenes. Whereas hexagons are the primary building blocks of many of these materials, except for C₂₀ fullerene, carbon structures made exclusively of pentagons are not known. Because many of the exotic properties of carbon are associated with their unique structures, some fundamental questions arise: Is it possible to have materials made exclusively of carbon pentagons and if so will they be stable and have unusual properties? Based on extensive analyses and simulations we show that penta-graphene, composed of only carbon pentagons and resembling Cairo pentagonal tiling, is dynamically, thermally, and mechanically stable. It exhibits negative Poisson's ratio, a large band gap, and an ultrahigh mechanical strength.

Abstract

A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons and resembling the Cairo pentagonal tiling, is proposed. State-of-the-art theoretical calculations confirm that the new carbon polymorph is not only dynamically and mechanically stable, but also can withstand temperatures as high as 1000 K. Due to its unique atomic configuration, penta-graphene has an unusual negative Poisson’s ratio and ultrahigh ideal strength that can even outperform graphene. Furthermore, unlike graphene that needs to be functionalized for opening a band gap, penta-graphene possesses an intrinsic quasi-direct band gap as large as 3.25 eV, close to that of ZnO and GaN. Equally important, penta-graphene can be exfoliated from T12-carbon. When rolled up, it can form pentagon-based nanotubes which are semiconducting, regardless of their chirality. When stacked in different patterns, stable 3D twin structures of T12-carbon are generated with band gaps even larger than that of T12-carbon. The versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.

Footnotes

↵¹To whom correspondence should be addressed. Email: qianwang2{at}pku.edu.cn.

Author contributions: Q.W. designed research; S.Z. and J.Z. performed research; S.Z., J.Z., Q.W., X.C., Y.K., and P.J. analyzed data; and S.Z., J.Z., Q.W., X.C., Y.K., and P.J. wrote the paper.
The authors declare no conflict of interest.
This article is a PNAS Direct Submission.
This article contains supporting information online at www.pnas.org/lookup/suppl/doi:10.1073/pnas.1416591112/-/DCSupplemental.

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