Journal of Physical Chemistry A, Vol.122, No.49, 9572-9578, 2018
Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur
An interatomic potential for sulfur has been developed using the bond order addition to the modified embedded-atom method (MEAM-BO). In order to correctly model the interaction between molecules, dispersion forces have been included via the DFT-D3 modification. It is demonstrated that this semiempirical classical potential correctly reproduces the behavior of the S-2 dimer, various cyclic sulfur rings, the molecular solids alpha-, beta-, and gamma-sulfur, and a number of theoretical, high symmetry sulfur structures. This potential will serve as a useful tool in the atomistic modeling of sulfur and, ultimately, in the modeling of sulfur containing organic compounds using this updated MEAM-BO formalism.