Investigation of a new C_(24) cluster for obtaining diamond-like phases: first-principle calculations

摘要

In this work, first-principle calculations of the structure of a new fullerene-like C_(24) cluster are carried out. The surface of this cluster is formed of four- and six-membered atomic rings. It is established that these clusters should be stable under normal conditions. A simple cubic fullerite based on the C24 clusters can be used to synthesize the diamond-like CA4 phase under bulk compression up to 4.8 GPa. In addition, X-ray diffraction patterns of the 《fullerite C_(24) → CA4 phase》 structural transition are calculated.