Computational Discovery of a New Rhombohedral Diamond Phase

Title
Computational Discovery of a New Rhombohedral Diamond Phase
Authors
히로시 미즈세키Zhen-Zhen LiJian-Tao WangChangfeng Chen
Keywords
Carbon Allotropes; Crystal Structure Prediction
Issue Date
2018-09
Publisher
Physical review B, Condensed matter and materials physics
Citation
VOL 98, NO 9, 094107
Abstract
We identify by first-principles calculations a new diamond phase in R¯ 3c (D6 3d ) symmetry, which has a 16-atom rhombohedral primitive cell, thus termed R16 carbon. This rhombohedral diamond comprises a characteristic all-sp3 six-membered-ring bonding network, and it is energetically more stable than previously identified diamondlike six-membered-ring bonded BC8 and BC12 carbon phases. A phonon mode analysis verifies the dynamic structural stability of R16 carbon, and electronic band calculations reveal that it is an insulator with a direct band gap of 4.45 eV. Simulated x-ray diffraction patterns provide an excellent match to recently reported distinct diffraction peaks found in milled fullerene soot, suggesting a viable experimental synthesis route. These findings pave the way for further exploration of this new diamond phase and its outstanding properties.
URI
http://pubs.kist.re.kr/handle/201004/68218
ISSN
2469-9950
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KIST Publication > Article
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