Pentadiamond: A Hard Carbon Allotrope of a Pentagonal Network of sp^{2} and sp^{3} C Atoms

Physical Review Letters
Yasumaru FujiiSusumu Okada

Abstract

A pentagonal covalent network consisting of sp^{2} and sp^{3} C atoms has been investigated based on the density functional theory. Our theoretical investigations clarified that the pentagonal covalent network is a metastable three-dimensional carbon allotrope with the Fm3[over ¯]m space group possessing remarkable mechanical properties: relatively high bulk modulus of 381 GPa together with a negative Poisson's ratio of -0.241. Accordingly, the pentagonal covalent network possesses extremely high Young's and shear moduli of 1691 and 1113 GPa, respectively, surpassing those of the diamond. The electronic structure of the pentagonal network is a semiconductor with an indirect band gap of 2.52 eV between L and X points for valence and conduction band edges, respectively, with the relatively small carrier masses.

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Citations

Mar 16, 2021·ACS Nano·Susanna MontiAlessandro Fortunelli
Apr 15, 2021·The Journal of Physical Chemistry. a·Pranab GainAyan Datta
Apr 27, 2021·Physical Chemistry Chemical Physics : PCCP·Wenyang ZhouPuru Jena
May 12, 2021·Nano Letters·Alejandro Lopez-Bezanilla, Peter B Littlewood

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