The h-BN model was refined relative to graphite by adding the internal dipole moments of the B-N bonds via atomic charges, matching crystal lattice parameters, and tuning the force constants such that the covalent bond vibrations correlated well with the experimental Raman-spectrum . The charges on the boron and nitrogen atoms were adapted from NMR data . Accordingly, boron carries a charge of +0.45±0.05e and nitrogen carries an equal and opposite charge of . Force field parameters such as bond distance between virtual electron and boron or nitrogen atom respectively, virtual electron charge, angle bending, and Lennard Jones potential were adopted from the graphite parameters . As graphite and h-BN are isoelectronic, virtual electrons are treated in the same manner, that is, by including two virtual electron clouds per atom with a mass of 1 g/mol each that is subtracted from boron and nitrogen masses, as shown in Table . Table shows the developed force field parameters for boron, nitrogen, and the virtual electron atoms.