Reactive Empirical Bond-Order Potentials

Abstract

Bond-order potential; REBO DefinitionReactive empirical bond-order potentials are interatomic energy functions used in molecular dynamics simulation and modeling of nanosystems where an accurate but efficient description of chemical reactivity is required.

Low-frequency Raman active modes of twisted bilayer MoS2

“…We use classical molecular dynamics, assuming a nearequilibrium approximation for interatomic potentials to relax the atomic positions of the unit cells and to complete all the phonon calculations using a finite-difference scheme. Reactive empirical bond order (REBO) potentials [21] have proven to be an efficient and robust scheme for large atomistic simulations where chemical reactivity dominates interatomic interactions. Specifically, REBO potentials asssume a general potential of the form…”