Estimating the activation energy of the displacement of Mg atoms in the channels of B25C4Mg1.42 crystals

Abstract

The activation energy of displacement of Mg atoms through channels of B₂₅C₄Mg_1.42 crystals is estimated using quantum chemical calculations (DFT (B3LYP potential), RHF, and UHF methods, 3-21G basis set) of the element of the structure modeling the channel and location of Mg atoms in it. The changes in the activation energy at the replacement of Mg atoms by Na and Li atoms were estimated. The greatest decreasing in the activation energy was detected for Li atoms. The obtained results can be regarded as a theoretical background for development of conducting systems based on B₂₅C₄Mg_1.42 crystals.