Penta-graphene: A new carbon allotrope

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.carbon allotrope | carbon pentagon | stability | negative Poisson's ratio | electronic structure C arbon is one of the most versatile elements in the periodic table and forms a large number of allotropes ranging from the well-known graphite, diamond, C 60 fullerene (1), nanotube (2), and graphene (3) to the newly discovered carbon nanocone (4), nanochain (5), graphdiyne (6), as well as 3D metallic structures (7,8). The successful synthesis of graphene (3) has triggered considerable interest in exploring novel carbon-based nanomaterials. A wealth of 2D carbon allotropes beyond graphene has since been studied (see SI Appendix, Table S1 for details). Although some of these polymorphs such as graphdiyne (6) are metastable compared with graphene, they have been successfully synthesized. Moreover, some 2D carbon allotropes are predicted to exhibit remarkable properties that even outperform graphene, such as anisotropic Dirac cones (9), inherent ferromagnetism (10), high catalytic activity (6), and potential superconductivity related to the high density of states at the Fermi level (11). These results demonstrate that many of the novel properties of carbon allotropes are intimately related to the topological arrangement of carbon atoms and highlight the importance of structure-property relationships (12).Pentagons and hexagons are two basic building blocks of carbon nanostructures. From zero-dimensional nanoflakes or nanorings (13) to 1D nanotube, 2D graphene, and 3D graphite and metallic carbon phases (7,8), hexagon is the only building block. Extended carbon networks composed of only pentagons are rarely seen. Carbon pentagons are usually considered as topological defects or geometrical frustrations (14) as stated in the well-known "isolated pentagon rule" (IPR) (15) for fullerenes, where pentagons must be separated from each other by surrounding hexagons to reduce the steric stress. For instance, C 60 ...

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