A new parameterization of the anisotropic interlayer potential for hexagonal boron nitride (h-BN ILP) is presented. The force-field is benchmarked against density functional theory calculations of several dimer systems within the Heyd-Scuseria-Ernzerhof hybrid density functional approximation, corrected for many-body dispersion effects. The latter, more advanced method for treating dispersion, is known to produce binding energies nearly twice as small as those obtained with pair-wise correction schemes, used for an earlier ILP parameterization. The new parameterization yields good agreement with the reference calculations to within ~1 meV/atom and ~0.5 meV/atom for binding and sliding energies, respectively. For completeness, we present a complementary parameter set for homogeneous graphitic systems. Together with our previously suggested ILP parameterization for the heterogeneous graphene/h-BN junction, this provides a powerful tool for consistent simulation of the structural, mechanical, tribological, and heat transport properties of both homogeneous and heterogeneous layered structures based on graphene and h-BN.
Download the paper in PDF format |
Download supporting information in PDF format |
Download system coordinates in Excel format |