Computational Discovery of a New Rhombohedral Diamond Phase
- Computational Discovery of a New Rhombohedral Diamond Phase
- 히로시 미즈세키; Zhen-Zhen Li; Jian-Tao Wang; Changfeng Chen
- Carbon Allotropes; Crystal Structure Prediction
- Issue Date
- Physical review B, Condensed matter and materials physics
- VOL 98, NO 9, 094107
- 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.
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