A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks

Wang, Jian-Tao; Chen, Changfeng; Wang, Enge; Kawazoe, Yoshiyuki

doi:10.1038/srep04339

Title: A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks

Journal Article · Tue Mar 11 00:00:00 EDT 2014 · Scientific Reports

DOI:https://doi.org/10.1038/srep04339· OSTI ID:1624697

Wang, Jian-Tao ^[1]; Chen, Changfeng ^[2]; Wang, Enge ^[3]; Kawazoe, Yoshiyuki ^[4]

Chinese Academy of Sciences (CAS), Beijing (China). Inst. of Physics. Beijing National Lab. for Condensed Matter Physics
Univ. of Nevada, Las Vegas, NV (United States). Dept of Physics. High Pressure Science and Engineering Center
Peking Univ., Beijing (China). School of Physics. International Center for Quantum Materials. Collaboration Innovation Center of Quantum Matter
Tohoku Univ., Sendai (Japan). New Industry Creation Hatchery Center; Russian Academy of Sciences (RAS), Novosibirsk (Russian Federation). Siberian Branch. Inst. of Thermophysics

Using a recently developed approach to constructing covalent network structures from linear carbyne, we identify by ab initio calculations a new carbon allotrope in R3m (D5 3d) symmetry that comprises six-fold helical chains with alternating sp2 -type single and double bonds along the chains that are connected via zigzag benzene rings. This 6-fold carbene is characterized as a three-dimensional three-connected chiral crystalline modification of graphite. Phonon and electronic band calculations indicate that this new structure is dynamically stable and is a semiconductor with a band gap of 0.47 eV, in contrast to the semimetallic nature of graphite. Simulated x-ray diffraction patterns of the 6-fold carbene provide an excellent match to the previously unexplained distinct diffraction peak of a new carbon allotrope found in recent detonation experiments. These results establish a new carbon phase and offer insights into its outstanding structural and electronic properties.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

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

Grant/Contract Number:: NA0001982

OSTI ID:: 1624697

Journal Information:: Scientific Reports, Vol. 4, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

Hypothetical metallic allotrope of carbon Hoffmann, Roald; Hughbanks, Timothy; Kertesz, Miklos Journal of the American Chemical Society, Vol. 105, Issue 14 https://doi.org/10.1021/ja00352a049	journal	July 1983
Characterization of combustion fullerene soot, C60, and mixed fullerene Zhu, Weizhong; Miser, Donald E.; Geoffrey Chan, W. Carbon, Vol. 42, Issue 8-9 https://doi.org/10.1016/j.carbon.2004.01.076	journal	January 2004
Phonon Dispersion in Graphite Maultzsch, J.; Reich, S.; Thomsen, C. Physical Review Letters, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevLett.92.075501	journal	February 2004
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
Helical microtubules of graphitic carbon Iijima, Sumio Nature, Vol. 354, Issue 6348 https://doi.org/10.1038/354056a0	journal	November 1991
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
Superhard Monoclinic Polymorph of Carbon Li, Quan; Ma, Yanming; Oganov, Artem R. Physical Review Letters, Vol. 102, Issue 17 https://doi.org/10.1103/PhysRevLett.102.175506	journal	April 2009
X-ray diffraction study of fullerene soot Scanlon, Joseph C.; Ebert, Lawrence B. The Journal of Physical Chemistry, Vol. 97, Issue 28 https://doi.org/10.1021/j100130a004	journal	July 1993
Raman spectroscopic characterization of some commercially available carbon black materials Jawhari, T.; Roid, A.; Casado, J. Carbon, Vol. 33, Issue 11 https://doi.org/10.1016/0008-6223(95)00117-V	journal	January 1995
Porous media reinforced with carbon soots Fals, Andres E.; Hadjiev, V. G.; Robles Hernández, F. C. Materials Chemistry and Physics, Vol. 140, Issue 2-3 https://doi.org/10.1016/j.matchemphys.2013.04.019	journal	July 2013
Characterization of the condensed carbon in detonation soot Chen, Pengwan; Huang, Fenglei; Yun, Shourong Carbon, Vol. 41, Issue 11 https://doi.org/10.1016/S0008-6223(03)00229-X	journal	January 2003
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
Crystal structure and bonding of ordered C60 David, William I. F.; Ibberson, Richard M.; Matthewman, Judy C. Nature, Vol. 353, Issue 6340 https://doi.org/10.1038/353147a0	journal	September 1991
Crystal structures and elastic properties of superhard $Ir N_{2}$ and $Ir N_{3}$ from first principles Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/PhysRevB.76.054115	journal	August 2007
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
Hypothetical superhard carbon metal Tamor, M. A.; Hass, K. C. Journal of Materials Research, Vol. 5, Issue 11 https://doi.org/10.1557/JMR.1990.2273	journal	November 1990
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
One-step synthesis of graphene via catalyst-free gas-phase hydrocarbon detonation Nepal, Arjun; Singh, Gajendra P.; Flanders, Bret N. Nanotechnology, Vol. 24, Issue 24 https://doi.org/10.1088/0957-4484/24/24/245602	journal	May 2013
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
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
Geological fullerenes: review and analysis Buseck, Peter R. Earth and Planetary Science Letters, Vol. 203, Issue 3-4 https://doi.org/10.1016/S0012-821X(02)00819-1	journal	November 2002
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
Effect of explosion conditions on the structure of detonation soots: Ultradisperse diamond and onion carbon Kuznetsov, V. L.; Chuvilin, A. L.; Moroz, E. M. Carbon, Vol. 32, Issue 5, p. 873-882 https://doi.org/10.1016/0008-6223(94)90044-2	journal	January 1994
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
Evidence for fullerene in a coal of Yunnan, Southwestern China Fang, P. H.; Wong, Robert Materials Research Innovations, Vol. 1, Issue 2 https://doi.org/10.1007/s100190050030	journal	September 1997
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
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
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
Bonding Changes in Compressed Superhard Graphite Mao, W. L. Science, Vol. 302, Issue 5644 https://doi.org/10.1126/science.1089713	journal	October 2003
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
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
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
Gas composition in laser pyrolysis of hydrocarbon-based mixtures: Influence on soot morphology Morjan, I.; Voicu, I.; Alexandrescu, R. Carbon, Vol. 42, Issue 7 https://doi.org/10.1016/j.carbon.2004.01.020	journal	January 2004
Kinetic Origin of Divergent Decompression Pathways in Silicon and Germanium Wang, Jian-Tao; Chen, Changfeng; Mizuseki, Hiroshi Physical Review Letters, Vol. 110, Issue 16 https://doi.org/10.1103/PhysRevLett.110.165503	journal	April 2013
Formation of PAH and soot during acetylene pyrolysis at different gas residence times and reaction temperatures Sánchez, N. E.; Callejas, A.; Millera, A. Energy, Vol. 43, Issue 1 https://doi.org/10.1016/j.energy.2011.12.009	journal	July 2012
A unified structural approach to linear carbon polytypes Heimann, R. B.; Kleiman, J.; Salansky, N. M. Nature, Vol. 306, Issue 5939 https://doi.org/10.1038/306164a0	journal	November 1983
Space, Stars, C60, and Soot Kroto, H. Science, Vol. 242, Issue 4882 https://doi.org/10.1126/science.242.4882.1139	journal	November 1988
Influence of the temperature on the properties of the soot formed from C2H2 pyrolysis Ruiz, M. P.; de Villoria, R. Guzmán; Millera, A. Chemical Engineering Journal, Vol. 127, Issue 1-3 https://doi.org/10.1016/j.cej.2006.09.006	journal	March 2007
Theoretical study of the formation of closed curved graphite-like structures during annealing of diamond surface Kuznetsov, V. L.; Zilberberg, I. L.; Butenko, Yu. V. Journal of Applied Physics, Vol. 86, Issue 2 https://doi.org/10.1063/1.370816	journal	July 1999
Raman Spectrum of Graphene and Graphene Layers Ferrari, A. C.; Meyer, J. C.; Scardaci, V. Physical Review Letters, Vol. 97, Issue 18, Article No. 187401 https://doi.org/10.1103/PhysRevLett.97.187401	journal	October 2006
A generalized solid-state nudged elastic band method Sheppard, Daniel; Xiao, Penghao; Chemelewski, William The Journal of Chemical Physics, Vol. 136, Issue 7 https://doi.org/10.1063/1.3684549	journal	February 2012
Fullerene-related structure of commercial glassy carbons Harris †, P. J. F. Philosophical Magazine, Vol. 84, Issue 29 https://doi.org/10.1080/14786430410001720363	journal	October 2004
New Metallic Carbon Crystal Itoh, Masahiro; Kotani, Motoko; Naito, Hisashi Physical Review Letters, Vol. 102, Issue 5 https://doi.org/10.1103/physrevlett.102.055703	journal	February 2009
Comment on “New Metallic Carbon Crystal” Yao, Y.; Tse, J. S.; Sun, J. Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/physrevlett.102.229601	journal	June 2009
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

Cited By (10)

H18 Carbon: A New Metallic Phase with sp2-sp3 Hybridized Bonding Network Zhao, Chun-Xiang; Niu, Chun-Yao; Qin, Zhi-Jie Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21879	journal	February 2016
Order versus disorder: In situ high-pressure structural study of highly polymerized three-dimensional C ₆₀ fullerite Lyapin, A. G.; Katayama, Y.; Brazhkin, V. V. Journal of Applied Physics, Vol. 126, Issue 6 https://doi.org/10.1063/1.5111370	journal	August 2019
Topological Nodal-Net Semimetal in a Graphene Network Structure Wang, Jian-Tao; Nie, Simin; Weng, Hongming Physical Review Letters, Vol. 120, Issue 2 https://doi.org/10.1103/physrevlett.120.026402	journal	January 2018
New carbon allotropes in sp + sp ³ bonding networks consisting of C ₈ cubes Wang, Jian-Tao; Chen, Changfeng; Mizuseki, Hiroshi Physical Chemistry Chemical Physics, Vol. 20, Issue 12 https://doi.org/10.1039/c7cp08380g	journal	January 2018
Catalyst free silica templated porous carbon nanoparticles from bio-waste materials Kumar, Anuj; Hegde, Gurumurthy; Manaf, Shoriya Aruni Bt Abdul Chem. Commun., Vol. 50, Issue 84 https://doi.org/10.1039/c4cc04378b	journal	January 2014
A novel hybrid sp-sp2 metallic carbon allotrope Wei, Qun; Zhang, Quan; Zhang, Mei-Guang Frontiers of Physics, Vol. 13, Issue 5 https://doi.org/10.1007/s11467-018-0787-x	journal	May 2018
TE-C36 carbon: a new semiconducting phase with an all-sp ³ bonding network Xu, Yanheng; Lu, Yihua; Zhu, Xi RSC Advances, Vol. 8, Issue 4 https://doi.org/10.1039/c7ra11448f	journal	January 2018
A family of all sp ² -bonded carbon allotropes of topological semimetals with strain-robust nodal-lines Zhao, Zhiqiang; Zhang, Zhuhua; Guo, Wanlin Journal of Materials Chemistry C, Vol. 8, Issue 5 https://doi.org/10.1039/c9tc05470g	journal	January 2020
Metastable rocksalt ZnO is $p$-type dopable Goyal, Anuj; Stevanović, Vladan arXiv https://doi.org/10.48550/arxiv.1802.00360	text	January 2018
Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp2 Hybrid Networks Wang, Jian-Tao; Chen, Changfeng; Li, Han-Dong Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep24665	journal	April 2016

Similar Records

New Carbon Allotropes with Helical Chains of Complementary Chirality Connected by Ethene-type π-Conjugation

Journal Article · Tue Oct 29 00:00:00 EDT 2013 · Scientific Reports · OSTI ID:1624697

Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki

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 · OSTI ID:1624697

Wang, Jian -Tao; Chen, Changfeng; Li, Han -Dong; +2 more

Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

Journal Article · Sat Mar 01 00:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:1624697

Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; +3 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Science & Technology - Other Topics
CONDENSED-MATTER PHYSICS
PHYSICAL CHEMISTRY

Title: A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks

Citation Formats

References (45)

Cited By (10)

Similar Records

Related Subjects