SIMULATION OF THE COMPRESSIBILITY OF ISOSTRUCTURAL HALOGEN CONTAINING CRYSTALS ON MACRO- AND MICROLEVELS

摘要

Simulation results obtained for isostructural dihalogenide, hexahalogenbenzene, and halogenotrinitromethane crystals under external hydrostatic compression are analyzed. Along with macroscopic mechanical properties such as anisotropy of uniaxial and hydrostatic compressibility of crystals and orientation of the axes of maximal and minimal uniaxial and hydrostatic compressibility, we consider also microscopic properties such as electronic characteristics of halogen bonds and non-covalent interactions which are estimated using quantum electron pressure and its scalar indicator. It is established that halogen bonds are more sensitive to external compression than typical Van der Waals interactions of halogens.