Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp2 hybrid networks

Wang, Jian -Tao; Chen, Changfeng; Li, Han -Dong; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

doi:10.1038/srep24665

Title: Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+sp² hybrid networks

Journal Article · Mon Apr 18 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep24665· OSTI ID:1257830

Wang, Jian -Tao ^[1]; Chen, Changfeng ^[2]; Li, Han -Dong ^[3]; Mizuseki, Hiroshi ^[4]; Kawazoe, Yoshiyuki ^[5]

Chinese Academy of Sciences (CAS), Beijing (China)
Univ. of Nevada, Las Vegas, NV (United States)
Chinese Research Academy of Environmental Sciences, Beijing (China)
Korea Inst. of Science and Technology (KIST), Daejeon (Korea, Republic of). Computational Science Research Center
Tohoku Univ., Sendai (Japan); Siberian Branch of Russian Academy of Sciences, Novosibirsk (Russia)

We here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+sp² bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp2-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells in the R3¯m symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively. Simulated phonon spectra reveal that these structures are dynamically stable. Electronic band calculations indicate that phenylacetylene is metallic, while phenyldiacetylene is a semiconductor with an indirect band gap of 0.58 eV. Here, the present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.

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Research Organization:: Univ. of Nevada, Reno, NV (United States); Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982

OSTI ID:: 1257830

Alternate ID(s):: OSTI ID: 1332452

Journal Information:: Scientific Reports, Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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References (49)

New Carbon Allotropes with Helical Chains of Complementary Chirality Connected by Ethene-type π-Conjugation Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep03077	journal	October 2013
A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks Wang, Jian-Tao; Chen, Changfeng; Wang, Enge Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04339	journal	March 2014
Synthesis of polyynes to model the sp-carbon allotrope carbyne Chalifoux, Wesley A.; Tykwinski, Rik R. Nature Chemistry, Vol. 2, Issue 11 https://doi.org/10.1038/nchem.828	journal	September 2010
C60: Buckminsterfullerene Kroto, H. W.; Heath, J. R.; O'Brien, S. C. Nature, Vol. 318, Issue 6042 https://doi.org/10.1038/318162a0	journal	November 1985
Helical microtubules of graphitic carbon Iijima, Sumio Nature, Vol. 354, Issue 6348 https://doi.org/10.1038/354056a0	journal	November 1991
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
New hypothetical carbon allotropes of remarkable stability estimated by MNDO solid-state SCF computations Karfunkel, Heinrich R.; Dressler, Thomas Journal of the American Chemical Society, Vol. 114, Issue 7 https://doi.org/10.1021/ja00033a001	journal	March 1992
Bonding Changes in Compressed Superhard Graphite Mao, W. L. Science, Vol. 302, Issue 5644 https://doi.org/10.1126/science.1089713	journal	October 2003
T-Carbon: A Novel Carbon Allotrope Sheng, Xian-Lei; Yan, Qing-Bo; Ye, Fei Physical Review Letters, Vol. 106, Issue 15 https://doi.org/10.1103/PhysRevLett.106.155703	journal	April 2011
Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes Niu, Haiyang; Chen, Xing-Qiu; Wang, Shibing Physical Review Letters, Vol. 108, Issue 13 https://doi.org/10.1103/PhysRevLett.108.135501	journal	March 2012
Mechanism for direct conversion of graphite to diamond Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki Physical Review B, Vol. 84, Issue 1 https://doi.org/10.1103/PhysRevB.84.012102	journal	July 2011
Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.033410	journal	January 2012
Phase conversion from graphite toward a simple monoclinic sp ³ -carbon allotrope Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki The Journal of Chemical Physics, Vol. 137, Issue 2 https://doi.org/10.1063/1.4732538	journal	July 2012
Novel High Pressure Structures of Polymeric Nitrogen Ma, Yanming; Oganov, Artem R.; Li, Zhenwei Physical Review Letters, Vol. 102, Issue 6 https://doi.org/10.1103/PhysRevLett.102.065501	journal	February 2009
Tetragonal Allotrope of Group 14 Elements Zhao, Zhisheng; Tian, Fei; Dong, Xiao Journal of the American Chemical Society, Vol. 134, Issue 30 https://doi.org/10.1021/ja304380p	journal	July 2012
K ₆ carbon: A metallic carbon allotrope in sp ³ bonding networks Niu, Chun-Yao; Wang, Xin-Quan; Wang, Jian-Tao The Journal of Chemical Physics, Vol. 140, Issue 5 https://doi.org/10.1063/1.4864109	journal	February 2014
Structure‐property predictions for new planar forms of carbon: Layered phases containing s p ² and s p atoms Baughman, R. H.; Eckhardt, H.; Kertesz, M. The Journal of Chemical Physics, Vol. 87, Issue 11 https://doi.org/10.1063/1.453405	journal	December 1987
Carbon Networks Based on Dehydrobenzoannulenes: Synthesis of Graphdiyne Substructures Haley, Michael M.; Brand, Stephen C.; Pak, Joshua J. Angewandte Chemie International Edition in English, Vol. 36, Issue 8 https://doi.org/10.1002/anie.199708361	journal	May 1997
Graphyne: Hexagonal network of carbon with versatile Dirac cones Kim, Bog G.; Choi, Hyoung Joon Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115435	journal	September 2012
Optimized geometries and electronic structures of graphyne and its family Narita, Nobuo; Nagai, Sumiaki; Suzuki, Shugo Physical Review B, Vol. 58, Issue 16 https://doi.org/10.1103/PhysRevB.58.11009	journal	October 1998
Families of carbon nanotubes: Graphyne-based nanotubes Coluci, V. R.; Braga, S. F.; Legoas, S. B. Physical Review B, Vol. 68, Issue 3 https://doi.org/10.1103/PhysRevB.68.035430	journal	July 2003
Fullereneynes: a new family of porous fullerenes Baughman, Ray H.; Galvão, Douglas S.; Cui, Changxing Chemical Physics Letters, Vol. 204, Issue 1-2 https://doi.org/10.1016/0009-2614(93)85598-I	journal	March 1993
Architecture of graphdiyne nanoscale films Li, Guoxing; Li, Yuliang; Liu, Huibiao Chemical Communications, Vol. 46, Issue 19 https://doi.org/10.1039/b922733d	journal	January 2010
Graphynes and graphdyines Ivanovskii, A. L. Progress in Solid State Chemistry, Vol. 41, Issue 1-2 https://doi.org/10.1016/j.progsolidstchem.2012.12.001	journal	May 2013
Carbon Networks Based on Dehydrobenzoannulenes. 3. Synthesis of Graphyne Substructures ¹ Kehoe, Joshua M.; Kiley, James H.; English, Jamieson J. Organic Letters, Vol. 2, Issue 7 https://doi.org/10.1021/ol005623w	journal	April 2000
The era of carbon allotropes Hirsch, Andreas Nature Materials, Vol. 9, Issue 11 https://doi.org/10.1038/nmat2885	journal	October 2010
Carbon allotropes with triple bond predicted by first-principle calculation: Triple bond modified diamond and $T$ -carbon Jo, Jun Young; Kim, Bog G. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075151	journal	August 2012
A porous diamond carbon framework: a new carbon allotrope with extremely high gas adsorption and mechanical properties Huang, Ling; Xiang, Zhonghua; Cao, Dapeng Journal of Materials Chemistry A, Vol. 1, Issue 12 https://doi.org/10.1039/c3ta10292k	journal	January 2013
Gas storage in porous aromatic frameworks (PAFs) Ben, Teng; Pei, Cuiying; Zhang, Daliang Energy & Environmental Science, Vol. 4, Issue 10 https://doi.org/10.1039/c1ee01222c	journal	January 2011
Targeted synthesis of a 3D porous aromatic framework for selective sorption of benzene Ren, Hao; Ben, Teng; Wang, Ensi Chem. Commun., Vol. 46, Issue 2 https://doi.org/10.1039/B914761F	journal	January 2010
Targeted Synthesis of a Porous Aromatic Framework with High Stability and Exceptionally High Surface Area Ben, Teng; Ren, Hao; Ma, Shengqian Angewandte Chemie International Edition, Vol. 48, Issue 50, p. 9457-9460 https://doi.org/10.1002/anie.200904637	journal	November 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Functional designed to include surface effects in self-consistent density functional theory Armiento, R.; Mattsson, A. E. Physical Review B, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevB.72.085108	journal	August 2005
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
Properties of diamond under hydrostatic pressures up to 140 GPa Occelli, Florent; Loubeyre, Paul; LeToullec, René Nature Materials, Vol. 2, Issue 3 https://doi.org/10.1038/nmat831	journal	February 2003
Classification of chemical bonds based on topological analysis of electron localization functions Silvi, B.; Savin, A. Nature, Vol. 371, Issue 6499 https://doi.org/10.1038/371683a0	journal	October 1994
A simple measure of electron localization in atomic and molecular systems Becke, A. D.; Edgecombe, K. E. The Journal of Chemical Physics, Vol. 92, Issue 9 https://doi.org/10.1063/1.458517	journal	May 1990
Electron Localization in Solid-State Structures of the Elements: the Diamond Structure Savin, Andreas; Jepsen, Ove; Flad, Jürgen Angewandte Chemie International Edition in English, Vol. 31, Issue 2 https://doi.org/10.1002/anie.199201871	journal	February 1992
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
A morphological investigation of soot produced by the detonation of munitions Pantea, Dana; Brochu, Sylvie; Thiboutot, Sonia Chemosphere, Vol. 65, Issue 5 https://doi.org/10.1016/j.chemosphere.2006.03.027	journal	October 2006
Carbon scaffolding: building acetylenic all-carbon and carbon-rich compounds Diederich, François Nature, Vol. 369, Issue 6477 https://doi.org/10.1038/369199a0	journal	May 1994
Low-Temperature Phase Transformation from Graphite to $s p^{3}$ Orthorhombic Carbon Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki Physical Review Letters, Vol. 106, Issue 7 https://doi.org/10.1103/physrevlett.106.075501	journal	February 2011
Crystal Structure of Cold Compressed Graphite Amsler, Maximilian; Flores-Livas, José A.; Lehtovaara, Lauri Physical Review Letters, Vol. 108, Issue 6 https://doi.org/10.1103/physrevlett.108.065501	journal	February 2012
Classification of structural modifications of carbon Belenkov, E. A.; Greshnyakov, V. A. Physics of the Solid State, Vol. 55, Issue 8 https://doi.org/10.1134/s1063783413080039	journal	August 2013
T-Carbon: A Novel Carbon Allotrope Sheng, Xian-Lei; Yan, Qing-Bo; Ye, Fei arXiv https://doi.org/10.48550/arxiv.1105.0977	text	January 2011

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From graphyne to cata-condensed (Acenographynes) and peri-condensed PAHs-graphyne derivatives Cataldo, Franco; Ori, Ottorino; Putz, Mihai V. Fullerenes, Nanotubes and Carbon Nanostructures, Vol. 26, Issue 9 https://doi.org/10.1080/1536383x.2018.1456426	journal	September 2018
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