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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 in this paper. 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. Finally, the versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.

Authors:
 [1];  [2];  [1];  [3];  [4];  [2]
  1. Peking Univ., Beijing (China). College of Engineering. Center for Applied Physics and Technology; Ministry of Education, Beijing (China). Collaborative Innovation Center of Inertial Fusion Sciences and Applications; Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics
  2. Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics
  3. Chinese Academy of Sciences (CAS), Shanghai (China). Shanghai Inst. of Technical Physics. National Lab. for Infrared Physics; Univ. of Science and Technology of China, Hefei (China). Synergetic Innovation Center of Quantum Information and Quantum Physics
  4. Tohoku Univ., Sendai (Japan). Inst. for Materials Research
Publication Date:
Research Org.:
Virginia Commonwealth Univ., Richmond, VA (United States); Peking Univ., Beijing (China); Ministry of Education, Beijing (China)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC); National Grand Fundamental Research 973 Program of China; Doctoral Program of Higher Education of China
Contributing Org.:
Chinese Academy of Sciences (CAS), Shanghai (China); Univ. of Science and Technology of China, Hefei (China); Tohoku Univ., Sendai (Japan)
OSTI Identifier:
1349048
Grant/Contract Number:
FG02-96ER45579; NSFC-51471004; NSFC-11174014; NSFC-10990104; NSFC-11334008; 2012CB921404; 20130001110033
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 112; Journal Issue: 8; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; carbon allotrope; carbon pentagon; electronic structure; negative Poisson's ratio; stability

Citation Formats

Zhang, Shunhong, Zhou, Jian, Wang, Qian, Chen, Xiaoshuang, Kawazoe, Yoshiyuki, and Jena, Puru. Penta-graphene: A new carbon allotrope. United States: N. p., 2015. Web. doi:10.1073/pnas.1416591112.
Zhang, Shunhong, Zhou, Jian, Wang, Qian, Chen, Xiaoshuang, Kawazoe, Yoshiyuki, & Jena, Puru. Penta-graphene: A new carbon allotrope. United States. doi:10.1073/pnas.1416591112.
Zhang, Shunhong, Zhou, Jian, Wang, Qian, Chen, Xiaoshuang, Kawazoe, Yoshiyuki, and Jena, Puru. Mon . "Penta-graphene: A new carbon allotrope". United States. doi:10.1073/pnas.1416591112. https://www.osti.gov/servlets/purl/1349048.
@article{osti_1349048,
title = {Penta-graphene: A new carbon allotrope},
author = {Zhang, Shunhong and Zhou, Jian and Wang, Qian and Chen, Xiaoshuang and Kawazoe, Yoshiyuki and Jena, Puru},
abstractNote = {A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons and resembling the Cairo pentagonal tiling, is proposed in this paper. 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. Finally, the versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.},
doi = {10.1073/pnas.1416591112},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 8,
volume = 112,
place = {United States},
year = {Mon Feb 02 00:00:00 EST 2015},
month = {Mon Feb 02 00:00:00 EST 2015}
}

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