Document Type
Article
Publication Date
9-17-2018
Publication Title
Physical Review B
Volume
98
Issue
9
First page number:
1
Last page number:
6
Abstract
We identify by first-principles calculations a new diamond phase in R¯3c (D63d) 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.
Disciplines
Physics
File Format
File Size
1.492 Kb
Language
English
Repository Citation
Li, Z.,
Wang, J.,
Mizuseki, H.,
Chen, C.
(2018).
Computational Discovery of A New Rhombohedral Diamond Phase.
Physical Review B, 98(9),
1-6.
http://dx.doi.org/10.1103/PhysRevB.98.094107