Li, Zhen-Zhen Wang, Jian-Tao Mizuseki, Hiroshi Chen, Changfeng 2024-01-19T22:00:21Z 2024-01-19T22:00:21Z 2021-09-03 2018-09-17 2469-9950 https://pubs.kist.re.kr/handle/201004/120909 We identify by first-principles calculations a new diamond phase in R (3) over bar (D-3d(6)) symmetry, which has a 16-atom rhombohedral primitive cell, thus termed R16 carbon. This rhombohedral diamond comprises a characteristic all-sp(3) 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. English AMER PHYSICAL SOC HIGH-PRESSURE MOLECULAR-DYNAMICS CARBON ALLOTROPES SILICON FORMS STATE Computational discovery of a new rhombohedral diamond phase Article 10.1103/PhysRevB.98.094107 1 Physical Review B, v.98, no.9 Physical Review B 98 9 scie scopus 000444774100002 2-s2.0-85053390574 Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics Article HIGH-PRESSURE MOLECULAR-DYNAMICS CARBON ALLOTROPES SILICON FORMS STATE Carbon Allotropes Crystal Structure Prediction