Ab initio calculations of the formation polymerized fullerite from endohedral clusters Li@C24

Abstract

First-principle calculations of a new endohedral cluster Li@C24 proved its stability at room temperature. In the case of bulk compression of fullerite Li@C24, polymerization leading to the formation of a diamond-like LiC24 structure occurs at a pressure of 0.18 GPa. This pressure is an order of magnitude lower than the pressure at which diamond-like CA4 phase can form from clusters C24.