Liu, Lingyu ; Hu, Meng ; Liu, Chao ; Liang, Xiaowei ; Pan, Yilong ; Ying, Pan ; Zhao, Zhisheng ; Gao, Guoying ; He, Julong ; Tian, Yongjun (2018)
Novel carbon polymorphs with cumulative double bonds in three-dimensional sp-sp(2) hybrid framework.
In: Physical Chemistry Chemical Physics, 20 (22)
doi: 10.1039/c8cp00107c
Artikel, Bibliographie
Kurzbeschreibung (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.
Typ des Eintrags: | Artikel |
---|---|
Erschienen: | 2018 |
Autor(en): | Liu, Lingyu ; Hu, Meng ; Liu, Chao ; Liang, Xiaowei ; Pan, Yilong ; Ying, Pan ; Zhao, Zhisheng ; Gao, Guoying ; He, Julong ; Tian, Yongjun |
Art des Eintrags: | Bibliographie |
Titel: | Novel carbon polymorphs with cumulative double bonds in three-dimensional sp-sp(2) hybrid framework |
Sprache: | Englisch |
Publikationsjahr: | 14 Juni 2018 |
Verlag: | RSC Publishing |
Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Chemistry Chemical Physics |
Jahrgang/Volume einer Zeitschrift: | 20 |
(Heft-)Nummer: | 22 |
DOI: | 10.1039/c8cp00107c |
URL / URN: | http://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C8CP00... |
Kurzbeschreibung (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. |
Freie Schlagworte: | ULTRASOFT PSEUDOPOTENTIALS; ELECTRONIC-PROPERTIES; ALLOTROPIC FORM; GRAPHYNE; DIAMOND; 1ST-PRINCIPLES; GRAPHDIYNE; PRESSURE; HARDNESS; CARBYNE |
Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe |
Hinterlegungsdatum: | 16 Aug 2018 06:04 |
Letzte Änderung: | 16 Aug 2018 06:04 |
PPN: | |
Sponsoren: | National Natural Science Foundation of China (NSFC), Grant Number (51722209, 51332005, 51525205, 51672238), 100 Talents Plan of Hebei Province (E2016100013) |
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