Body centered cubic carbon BC14: An all-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>s</mml:mi><mml:msup><mml:mi>p</mml:mi><mml:mn>3</mml:mn></mml:msup></mml:mrow></mml:math> bonded full-fledged pentadiamond
Jian-Tao Wang, Changfeng Chen, Hiroshi Mizuseki
Abstract
We report on the finding of a hard carbon structure in body centered cubic $(I{2}_{1}3)$ 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-${sp}^{3}$ 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.