A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks
Abstract
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Univ. of Nevada, Reno, NV (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1624697
- Grant/Contract Number:
- NA0001982
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Science & Technology - Other Topics; CONDENSED-MATTER PHYSICS; PHYSICAL CHEMISTRY
Citation Formats
Wang, Jian-Tao, Chen, Changfeng, Wang, Enge, and Kawazoe, Yoshiyuki. A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks. United States: N. p., 2014.
Web. doi:10.1038/srep04339.
Wang, Jian-Tao, Chen, Changfeng, Wang, Enge, & Kawazoe, Yoshiyuki. A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks. United States. https://doi.org/10.1038/srep04339
Wang, Jian-Tao, Chen, Changfeng, Wang, Enge, and Kawazoe, Yoshiyuki. Tue .
"A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks". United States. https://doi.org/10.1038/srep04339. https://www.osti.gov/servlets/purl/1624697.
@article{osti_1624697,
title = {A New Carbon Allotrope with Six-Fold Helical Chains in all-sp2 Bonding Networks},
author = {Wang, Jian-Tao and Chen, Changfeng and Wang, Enge and Kawazoe, Yoshiyuki},
abstractNote = {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.},
doi = {10.1038/srep04339},
journal = {Scientific Reports},
number = 1,
volume = 4,
place = {United States},
year = {Tue Mar 11 00:00:00 EDT 2014},
month = {Tue Mar 11 00:00:00 EDT 2014}
}
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