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New Whorl Carbon Polymorphs with Cumulative Double Bonds in Three-dimensional sp-sp2 Hybrid Framework

Abstract

A conspicuous amount of theoretical work is published on the properties of carbon allotropes with alternative single and triple bonds (–C≡C–)n. However, the theoretical characterizations of carbon allotropes having cumulative double bonds (=C=C=)n is almost non-existent in literature. Based upon the first-principles calculations, two new three-dimensional (3D) microporous carbon allotropes consisting of whorl chains and connected by consecutive double bonds in sp-sp2 bonding networks have been proposed in this work. One of these structures, namely the Trig-C9, was obtained by the evolutionary particle swarm structural search, while the other called the Trig-C15 was obtained by inserting double bonds in the 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 demonstrated that these polymorphs are thermodynamically, mechanically, and dynamically feasible. The 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 obvious elastic anisotropy. The present results have opened up new horizons for the exploration of new carbon phases with unique structural, mechanical, and electronic properties.

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Publication details

The article was received on 06 Jan 2018, accepted on 11 Apr 2018 and first published on 12 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP00107C
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    New Whorl Carbon Polymorphs with Cumulative Double Bonds in Three-dimensional sp-sp2 Hybrid Framework

    L. Liu, M. Hu, C. Liu, X. Liang, Y. Pan, P. Ying, Z. Zhao, G. Gao, J. He and Y. Tian, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00107C

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