Computer Simulation of Properties and Structure of Crystalline 1,6-closo-Carborane (С₂B₄)_n

The structure and properties of a three-dimensional crystal consisting of 1,6-closo-carborane have been studied using quantum chemical calculations in the approximation of functional density theory and the imposition of periodic boundary conditions. Calculations of the phonon energy spectrum and electronic band structure have showed that the 3D crystal is structurally stable and belongs to an indirect gap semiconductor with a band gap of ~1.44 eV. The calculated parameters of mechanical properties showed that the hardness has the same values (21.8 and 25.2 GPa) according to each method of theoretical evaluation of hardness; Young’s modulus is equal to 97.24 and 242.90 GPa, respectively.