The simplest dense carbon allotrope: Ultra-hard body-centered tetragonal C4
Language
en
Article de revue
This item was published in
Journal of Solid State Chemistry. 2022, vol. 314, p. 123424
Elsevier
English Abstract
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 ...Read more >
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.Read less <
English Keywords
carbon allotropes
crystal chemistry
DFT
ultra-hard materials
thermal properties
phonons
Origin
Hal imported