Abstract:Background. The calculation of the interaction between boron and nitrogen atoms is interesting from the point of view of predicting physical properties and creating new dielectric materials and carbon-free nanomaterials. The purpose of the work is to calculate non-covalent (dispersion) interaction for pairs of atoms B-B, N-N and B-N based on the first principles of quantum mechanics. The calculation is carried out in practice for the first time. Materials and methods. The article uses the density functional theory (DFT) in the electron gas approximation. The Coulomb, kinetic, exchange, and correlation contributions to the interaction energy are taken into account. The electron density is given taking into account the shell structure of atoms in the Roothaan-Hartree-Fock approximation. An original numerical algorithm based on the use of quadrature formulas and CUDA computing parallelization technology is used to calculate improper integrals. Results. Radial electron density functions and corresponding potential curves are constructed over a wide range of interatomic distances. The parameters of potential wells and the constants of the dispersion interaction are calculated. The correctness of the Lorentz-Berthelot rules of thumb for combining potential parameters has been verified. Conclusions. The obtained values of the dispersion interaction constants for homoatomic pairs are consistent with the results known from the literature. Using first-principles calculations, it is possible to determine the parameters of model pair potentials, in particular the Sutherland potential. It is shown that the Lorentz-Berthelot rules do not work for the non-covalent interaction of boron and nitrogen atoms.
Keywords:non-covalent interaction, electron density functional method (DFT), Hartree-Fock method, electron gas approximation, pair interaction potential, parameters of pair potentials
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