Computational prediction of body-centered cubic carbon in an all-sp3 six-member ring configuration

Li, Zhen -Zhen; Lian, Chao -Sheng; Xu, Jing; Xu, Li -Fang; Wang, Jian -Tao; Chen, Changfeng

doi:10.1103/PhysRevB.91.214106

Title: Computational prediction of body-centered cubic carbon in an all- $s p^{3}$ six-member ring configuration

Journal Article · Thu Jun 11 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.214106· OSTI ID:1332443

Li, Zhen -Zhen ^[1]; Lian, Chao -Sheng ^[1]; Xu, Jing ^[2]; Xu, Li -Fang ^[1]; Wang, Jian -Tao ^[1]; Chen, Changfeng ^[3]

Chinese Academy of Sciences (CAS), Beijing (China)
Renmin Univ. of China, Beijing (China)
Univ. of Nevada, Las Vegas, NV (United States)

Recent shock compression experiments produced clear evidence of a new carbon phase, but a full structural identification has remained elusive. Here we establish by ab initio calculations a body-centered cubic carbon phase in Ia3¯d(O¹⁰_h) symmetry, which contains twelve atoms in its primitive cell, thus termed BC12, and comprises all-sp³ six-membered rings. This structural configuration places BC12 carbon in the same bonding type as cubic diamond, and its stability is verified by phonon mode analysis. Simulated x-ray diffraction patterns provide an excellent match to the previously unexplained distinct diffraction peak found in shock compression experiments. Electronic band and density of states calculations reveal that BC12 is a semiconductor with a direct band gap of ~2.97eV. Lastly, these results provide a solid foundation for further exploration of this new carbon allotrope.

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

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

Grant/Contract Number:: NA0001982

OSTI ID:: 1332443

Alternate ID(s):: OSTI ID: 1184431

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 21; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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References (39)

Helical microtubules of graphitic carbon Iijima, Sumio Nature, Vol. 354, Issue 6348 https://doi.org/10.1038/354056a0	journal	November 1991
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
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
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
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
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
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
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
Bonding Changes in Compressed Superhard Graphite Mao, W. L. Science, Vol. 302, Issue 5644 https://doi.org/10.1126/science.1089713	journal	October 2003
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
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
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
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
Novel Superhard Carbon: C-Centered Orthorhombic $C_{8}$ Zhao, Zhisheng; Xu, Bo; Zhou, Xiang-Feng Physical Review Letters, Vol. 107, Issue 21 https://doi.org/10.1103/PhysRevLett.107.215502	journal	November 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
Body-Centered Tetragonal $C_{4}$ : A Viable $s p^{3}$ Carbon Allotrope Umemoto, Koichiro; Wentzcovitch, Renata M.; Saito, Susumu Physical Review Letters, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevLett.104.125504	journal	March 2010
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
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
Cubic phases of carbon obtained from soot Miki-Yoshida, M.; Rendón, L.; José-Yacamán, M. Carbon, Vol. 31, Issue 5 https://doi.org/10.1016/0008-6223(93)90026-7	journal	January 1993
Allotropes of carbon shock synthesized at pressures up to 15 GPa Yamada, Kenjiro; Tanabe, Yasuhiro; Sawaoka, Akira B. Philosophical Magazine A, Vol. 80, Issue 8 https://doi.org/10.1080/01418610008219086	journal	August 2000
New cubic carbon phase via graphitic sheet rumpling Wang, Jian-Tao; Chen, Changfeng; Kawazoe, Yoshiyuki Physical Review B, Vol. 85, Issue 21 https://doi.org/10.1103/PhysRevB.85.214104	journal	June 2012
Si-III (BC-8) crystal phase of Si and C: Structural properties, phase stabilities, and phase transitions Yin, M. T. Physical Review B, Vol. 30, Issue 4 https://doi.org/10.1103/PhysRevB.30.1773	journal	August 1984
Superdense carbon, C8: supercubane or analog of .gamma.-silicon? Johnston, Roy L.; Hoffmann, Roald Journal of the American Chemical Society, Vol. 111, Issue 3 https://doi.org/10.1021/ja00185a004	journal	February 1989
Shock-Wave Exploration of the High-Pressure Phases of Carbon Knudson, M. D.; Desjarlais, M. P.; Dolan, D. H. Science, Vol. 322, Issue 5909 https://doi.org/10.1126/science.1165278	journal	December 2008
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
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
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
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
Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale Goncharov, Alexander F.; Crowhurst, Jonathan C.; Dewhurst, John K. Physical Review B, Vol. 75, Issue 22 https://doi.org/10.1103/PhysRevB.75.224114	journal	June 2007
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
Chemical Evaluation of Hypothetical Uninodal Zeolites Foster, Martin D.; Delgado Friedrichs, Olaf; Bell, Robert G. Journal of the American Chemical Society, Vol. 126, Issue 31 https://doi.org/10.1021/ja037334j	journal	August 2004
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
Ab initio theory of the lattice thermal conductivity in diamond Ward, A.; Broido, D. A.; Stewart, Derek A. Physical Review B, Vol. 80, Issue 12 https://doi.org/10.1103/PhysRevB.80.125203	journal	September 2009

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Title: Computational prediction of body-centered cubic carbon in an all- $s p^{3}$ six-member ring configuration