Body Centered Cubic Carbon BC14: An All-sp3 Bonded Full-fledged Pentadiamond

Title
Body Centered Cubic Carbon BC14: An All-sp3 Bonded Full-fledged Pentadiamond
Authors
히로시 미즈세키Jian-Tao WangChangfeng Chen
Keywords
allotrope of carbon; Pentadiamond; bulk modulus; density functional theory; phonon calculation
Issue Date
2020-11
Publisher
Physical review B, Condensed matter and materials physics
Citation
VOL 102, 184106
Abstract
We report on the finding of a hard carbon structure in body centered cubic (I213) symmetry that possesses an extremely high bulk modulus (386 GPa) and Vickers hardness (60 GPa) comparable to that of c-BN and diamond. This carbon phase has a 14-atom primitive cell in an all-sp3 bonding network comprising five-membered rings, making it a truly full-fledged pentadiamond. Total energy calculations show that it is more stable than the previously reported diamondlike six-membered-ring bonded BC8 and BC12 carbon phases. Electronic band structure calculations show that it is an insulator with an indirect band gap of 5.64 eV. Simulated x-ray diffraction patterns and lattice parameters provide an excellent match to the previously unexplained distinct diffraction peaks found in carbon soot. The present results establish a distinct type of carbon phase and offer insights into its outstanding structural, mechanical, and electronic properties.
URI
http://pubs.kist.re.kr/handle/201004/72178
ISSN
2469-9950
Appears in Collections:
KIST Publication > Article
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