Novel high symmetry super-hard C48 and C32 allotropes with ana and ukc original topologies: Crystal chemistry and DFT investigations

TL;DR

This paper introduces two novel high-symmetry carbon allotropes, C48 and C32, with unique topologies, demonstrating their potential as super-hard, stable, and semi-conducting materials through detailed DFT calculations.

Contribution

It presents the first theoretical prediction of C48 and C32 allotropes with original ana and ukc topologies, including their structures, stability, and physical properties.

Findings

C48 and C32 are dense, stable, and metastable allotropes.

Vickers hardness indicates super-hard materials (47 GPa and 59 GPa).

Electronic properties range from wide direct to indirect band gaps.

Abstract

Novel high symmetry body centered carbon allotropes: cubic C48 and tetragonal C32 are proposed with respective original ana and ukc topologies. Devised from crystal structure engineering, their ground state structures and energy derived physical properties were accurately derived based on quantum mechanics calculations within the density functional theory DFT. Both allotropes made of distorted tetrahedral C4 arrangements were found dense with rho larger than 3g.cm-3 that remain lower than diamond (rho = 3.50 g.cm-3). With cohesive albeit with metastable ground state structures, both allotropes show stability from the mechanical (elastic properties) and dynamic (phonons band structures) properties. Vickers hardness magnitudes HV(C48) =47 GPa and HV(C32) = 59 GPa point to super-hard materials. The electronic band structures range from large direct band gap close to 5 eV for C48 to indirect band gap close to 2.5 eV semi-conducting C32. Such findings of original allotropes with targeted physical properties are bound to enrich the field of research on carbon.