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Comment on "Pentadiamond: A Hard Carbon Allotrope of a Pentagonal Network of sp2 and sp3 atoms"

In a recent Letter [1] Y. Fujii et al. proposed a new carbon allotrope and claimed its extremely high Young's and shear moduli of 1691 and 1113 GPa, respectively, surpassing those of diamond by 1.5 and 2 times! The authors also claimed unique negative averaged Poisson's ratio of -0.24, bulk modulus of 381 GPa and record value of the sound speed 28.7 km/s for this carbon modification. Here we show by two independent computations that these values were obtained as a result of errors. The new hypothetical allotrope has in fact quite moderate elastic moduli, unremarkable for a carbon structure with similar density: bulk modulus of 250 GPa, shear modulus of 170 GPa,Young's modulus of 417 GPa, positive Poisson's ratio of 0.22.

preprint2020arXivOpen access
V. V. BrazhkinM. V. KondrinA. G. KvashninE. MazhnikA. R. Oganov
cond-mat.mtrl-sci
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V. V. BrazhkinM. V. KondrinA. G. KvashninE. MazhnikA. R. Oganov

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