First-principles derived force field for h-BN monolayer nanostructures: Applications to sheets, nanotubes and nanotori

Aristotelis P. Sgouros, Markos Arapchatzis, Nektarios N. Lathiotakis +2

In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliv…