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Article Dans Une Revue Journal of Solid State Chemistry Année : 2022

The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4

Résumé

From crystal chemistry rationale and geometry optimization onto ground state structures with DFT-based computations, a novel ultra-hard body centered tetragonal C 4 (tet-C 4) is proposed as the simplest dense carbon allotrope. tet-C 4 is identified as cohesive as diamond, and likewise built of corner sharing C4 tetrahedra in all directions. Qualified as mechanically stable from the elastic constants combinations, tet-C 4 has Vickers hardness identical to that of both cubic and hexagonal (lonsdaleite) diamond. Dynamical stability of tet-C 4 derived from all positive phonon bands also allows obtaining heat capacity close to the experimental data of diamond. The electronic band tructure shows insulating tet-C 4 with a large indirect band gap of 5 eV.
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Dates et versions

hal-03777840 , version 1 (15-09-2022)

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Samir Matar, Vladimir Solozhenko. The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4. Journal of Solid State Chemistry, 2022, 314, pp.123424. ⟨10.1016/j.jssc.2022.123424⟩. ⟨hal-03777840⟩
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