Formation of a nanostructured diamond-like phase from C48 clusters: Ab initio calculations

Abstract

A new fullerene-like cluster C48 and a nanostructured cubic diamond-like phase formed from an ordered condensate of these clusters were theoretically investigated. Calculations of structures, properties and stability were performed using the density functional theory method. It was found that the new cluster should be stable under normal conditions. As a result of the hydrostatic compression of the C48 clusters, a high-strength semiconducting diamond-like phase, called CA7, can be obtained at 26.5 GPa. The CA7 phase can be unambiguously identified experimentally using a calculated powder X-ray diffraction pattern.