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Novel carbon polymorphs with cumulative double bonds in three-dimensional sp-sp(2) hybrid framework

Liu, Lingyu and Hu, Meng and Liu, Chao and Liang, Xiaowei and Pan, Yilong and Ying, Pan and Zhao, Zhisheng and Gao, Guoying and He, Julong and Tian, Yongjun (2018):
Novel carbon polymorphs with cumulative double bonds in three-dimensional sp-sp(2) hybrid framework.
In: Physical Chemistry Chemical Physics, RSC Publishing, pp. 15022-15029, 20, (22), ISSN 14639076,
DOI: 10.1039/c8cp00107c,
[Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C8CP00...],
[Article]

Abstract

A conspicuous amount of theoretical study has been published on the properties of carbon allotropes with alternate single and triple bonds, (–C[triple bond, length as m-dash]C–)n. However, theoretical characterizations of carbon allotropes with cumulative double bonds ([double bond, length as m-dash]C[double bond, length as m-dash]C[double bond, length as m-dash])n is almost non-existent in literature. Based upon first-principles calculations, two new three-dimensional (3D) microporous carbon allotropes consisting of whorl chains connected by cumulative double bonds in a sp–sp2 hybrid framework have been proposed in this study. One of these structures, namely, Trig-C9 was obtained by an evolutionary particle swarm structural search, while the other structure, denoted as Trig-C15, was obtained by inserting double bonds into Trig-C9. Both the 3D sp–sp2 hybridized carbons have a trigonal structure with 9 and 15 atoms in the hexagonal primitive cells. The calculated results demonstrate that these polymorphs are thermodynamically, mechanically, and dynamically feasible. Trig-C9 and Trig-C15 are indirect semiconductors with band gaps of 2.70 eV and 1.25 eV, respectively. Their unique frameworks render them mechanical ductility and significant elastic anisotropy. These results open up new horizons for the exploration of new carbon phases with unique structural, mechanical, and electronic properties.

Item Type: Article
Erschienen: 2018
Creators: Liu, Lingyu and Hu, Meng and Liu, Chao and Liang, Xiaowei and Pan, Yilong and Ying, Pan and Zhao, Zhisheng and Gao, Guoying and He, Julong and Tian, Yongjun
Title: Novel carbon polymorphs with cumulative double bonds in three-dimensional sp-sp(2) hybrid framework
Language: English
Abstract:

A conspicuous amount of theoretical study has been published on the properties of carbon allotropes with alternate single and triple bonds, (–C[triple bond, length as m-dash]C–)n. However, theoretical characterizations of carbon allotropes with cumulative double bonds ([double bond, length as m-dash]C[double bond, length as m-dash]C[double bond, length as m-dash])n is almost non-existent in literature. Based upon first-principles calculations, two new three-dimensional (3D) microporous carbon allotropes consisting of whorl chains connected by cumulative double bonds in a sp–sp2 hybrid framework have been proposed in this study. One of these structures, namely, Trig-C9 was obtained by an evolutionary particle swarm structural search, while the other structure, denoted as Trig-C15, was obtained by inserting double bonds into Trig-C9. Both the 3D sp–sp2 hybridized carbons have a trigonal structure with 9 and 15 atoms in the hexagonal primitive cells. The calculated results demonstrate that these polymorphs are thermodynamically, mechanically, and dynamically feasible. Trig-C9 and Trig-C15 are indirect semiconductors with band gaps of 2.70 eV and 1.25 eV, respectively. Their unique frameworks render them mechanical ductility and significant elastic anisotropy. These results open up new horizons for the exploration of new carbon phases with unique structural, mechanical, and electronic properties.

Journal or Publication Title: Physical Chemistry Chemical Physics
Volume: 20
Number: 22
Publisher: RSC Publishing
Uncontrolled Keywords: ULTRASOFT PSEUDOPOTENTIALS; ELECTRONIC-PROPERTIES; ALLOTROPIC FORM; GRAPHYNE; DIAMOND; 1ST-PRINCIPLES; GRAPHDIYNE; PRESSURE; HARDNESS; CARBYNE
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
Date Deposited: 16 Aug 2018 06:04
DOI: 10.1039/c8cp00107c
Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C8CP00...
Funders: National Natural Science Foundation of China (NSFC), Grant Number (51722209, 51332005, 51525205, 51672238), 100 Talents Plan of Hebei Province (E2016100013)
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