title: 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.
authors: Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871, China; Collaborative Innovation Center of Inertial Fusion Sciences and Applications, Ministry of Education, Beijing 100871, China; Department of Physics, Virginia Commonwealth University, Richmond, VA 23284;
authors: Shunhong
authors: S
authors: Zhang
authors: Department of Physics, Virginia Commonwealth University, Richmond, VA 23284;
authors: Jian
authors: J
authors: Zhou
authors: Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871, China; Collaborative Innovation Center of Inertial Fusion Sciences and Applications, Ministry of Education, Beijing 100871, China; Department of Physics, Virginia Commonwealth University, Richmond, VA 23284; qianwang2@pku.edu.cn.
authors: Qian
authors: Q
authors: Wang
authors: National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China; Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China; and.
authors: Xiaoshuang
authors: X
authors: Chen
authors: Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan.
authors: Yoshiyuki
authors: Y
authors: Kawazoe
authors: Department of Physics, Virginia Commonwealth University, Richmond, VA 23284;
authors: Puru
authors: P
authors: Jena
keywords: carbon allotrope; carbon pentagon; electronic structure; negative Poisson's ratio; stability
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