Diamond-like phase formed of carbon C24 clusters

Abstract

The crystalline structure and some properties of the cubic diamond-like CA6 phase have been calculated by the density-functional theory method in the generalized gradient approximation. As a result of calculations, it was found that the density, cohesive energy, bulk modulus, hardness and band gap width of this phase are 2.824 g/cm3, 7.59 eV/atom, 351 GPa, and 71 GPa, respectively. The phase structure of CA6 should be stable at room temperature.