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3D hybrid carbon composed of multigraphene bridged by carbon chains

Liu, Lingyu and Hu, Meng and Liu, Chao and Shao, Cancan and Pan, Yilong and Ma, Mengdong and Wu, Yingju and Zhao, Zhisheng and Gao, Guoying and He, Julong (2018):
3D hybrid carbon composed of multigraphene bridged by carbon chains.
In: AIP Advances, AIP Publishing, pp. 015019, 8, (1), ISSN 2158-3226,
DOI: 10.1063/1.5019339,
[Online-Edition: https://doi.org/10.1063/1.5019339],
[Article]

Abstract

The element carbon possesses various stable and metastable allotropes; some of them have been applied in diverse fields. The experimental evidences of both carbon chain and graphdiyne have been reported. Here, we reveal the mystery of an enchanting carbon allotrope with sp-, sp2-, and sp3-hybridized carbon atoms using a newly developed ab initio particle-swarm optimization algorithm for crystal structure prediction. This crystalline allotrope, namely m-C12, can be viewed as braided mesh architecture interwoven with multigraphene and carbon chains. The m-C12 meets the criteria for dynamic and mechanical stabilities and is energetically more stable than carbyne and graphdiyne. Analysis of the B/G and Poisson’s ratio indicates that this allotrope is ductile. Notably, m-C12 is a superconducting carbon with Tc of 1.13 K, which is rare in the family of carbon allotropes.

Item Type: Article
Erschienen: 2018
Creators: Liu, Lingyu and Hu, Meng and Liu, Chao and Shao, Cancan and Pan, Yilong and Ma, Mengdong and Wu, Yingju and Zhao, Zhisheng and Gao, Guoying and He, Julong
Title: 3D hybrid carbon composed of multigraphene bridged by carbon chains
Language: English
Abstract:

The element carbon possesses various stable and metastable allotropes; some of them have been applied in diverse fields. The experimental evidences of both carbon chain and graphdiyne have been reported. Here, we reveal the mystery of an enchanting carbon allotrope with sp-, sp2-, and sp3-hybridized carbon atoms using a newly developed ab initio particle-swarm optimization algorithm for crystal structure prediction. This crystalline allotrope, namely m-C12, can be viewed as braided mesh architecture interwoven with multigraphene and carbon chains. The m-C12 meets the criteria for dynamic and mechanical stabilities and is energetically more stable than carbyne and graphdiyne. Analysis of the B/G and Poisson’s ratio indicates that this allotrope is ductile. Notably, m-C12 is a superconducting carbon with Tc of 1.13 K, which is rare in the family of carbon allotropes.

Journal or Publication Title: AIP Advances
Volume: 8
Number: 1
Publisher: AIP Publishing
Divisions: 11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences
Date Deposited: 13 Apr 2018 11:53
DOI: 10.1063/1.5019339
Official URL: https://doi.org/10.1063/1.5019339
Funders: This work was supported by National Natural Science Foundation of China (NSFC) (51421091, 51472213, 51332005, 51525205, 51672238, and 51722209).
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