Ultra-hard rhombohedral carbon from crystal chemistry rationale and first principles

Abstract

A new ultra-hard rhombohedral carbon rh-C4 (or hexagonal h-C12) is reported as derived from 3R graphite through crystal chemistry construction and ground state energy within the density functional theory. An extended hexagonal three-dimensional network of h-C12 is formed of C4 tetrahedra alike in h-C4 lonsdaleite (hexagonal diamond). The electronic band structure of rh-C4 is characteristic of insulator with Egap = 4 eV similarly to diamond. From the set of elastic constants a larger value of bulk modulus versus lonsdaleite, and the largest Vickers hardness (HV) versus both forms of diamond were derived.