Interaction Potentials of Simple Nonpolar Molecules with Boron Nitride

The interaction energies of Ne, Ar, Kr, Xe, N2, and CH4 near a semi-infinite hexagonal boron nitride lattice at the potential minimum have been calculated using lattice sums of a (6–12) potential. Potential constants were obtained from empirical values corresponding to like-molecule interactions and by the use of combination rules. Literature values for the gas-molecule parameters were used, and the necessary constants for boron nitride were found from its solid-state physical properties. Comparisons are made with other calculations and with experimental results.