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

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]
  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:
OSTI Identifier:
1332443
Grant/Contract Number:
NA0001982
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)
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE