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Title: Computational prediction of body-centered cubic carbon in an all- s p3 six-member ring configuration

Abstract

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(O10h) 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.

Authors:
 [1];  [1];  [2];  [1];  [1];  [3]
+ Show Author Affiliations
  1. Chinese Academy of Sciences (CAS), Beijing (China)
  2. Renmin Univ. of China, Beijing (China)
  3. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332443
Alternate Identifier(s):
OSTI ID: 1184431
Grant/Contract Number:  
NA0001982
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 21; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Li, Zhen -Zhen, Lian, Chao -Sheng, Xu, Jing, Xu, Li -Fang, Wang, Jian -Tao, and Chen, Changfeng. Computational prediction of body-centered cubic carbon in an all-sp3 six-member ring configuration. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.214106.
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Li, Zhen -Zhen, Lian, Chao -Sheng, Xu, Jing, Xu, Li -Fang, Wang, Jian -Tao, & Chen, Changfeng. Computational prediction of body-centered cubic carbon in an all-sp3 six-member ring configuration. United States. https://doi.org/10.1103/PhysRevB.91.214106
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Li, Zhen -Zhen, Lian, Chao -Sheng, Xu, Jing, Xu, Li -Fang, Wang, Jian -Tao, and Chen, Changfeng. Thu . "Computational prediction of body-centered cubic carbon in an all-sp3 six-member ring configuration". United States. https://doi.org/10.1103/PhysRevB.91.214106. https://www.osti.gov/servlets/purl/1332443.
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@article{osti_1332443,
title = {Computational prediction of body-centered cubic carbon in an all-sp3 six-member ring configuration},
author = {Li, Zhen -Zhen and Lian, Chao -Sheng and Xu, Jing and Xu, Li -Fang and Wang, Jian -Tao and Chen, Changfeng},
abstractNote = {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(O10h) 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.},
doi = {10.1103/PhysRevB.91.214106},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 21,
volume = 91,
place = {United States},
year = {Thu Jun 11 00:00:00 EDT 2015},
month = {Thu Jun 11 00:00:00 EDT 2015}
}
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https://doi.org/10.1103/PhysRevB.91.214106
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