Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF

Abstract

To make a practical molecular dynamics (MD) simulation of the large-scale reactive chemical systems of Li−H and Li−C, we have optimized parameters of the reactive force field (ReaxFF) for these systems. The parameters for this force field were obtained from fitting to the results of density functional theory (DFT) calculations on the structures and energy barriers for a number of Li−H and Li−C molecules, including Li_2, LiH, Li_2H_2, H_3C−Li, H_3C−H_2C−Li, H_2C═C−LiH, HC⋮CLi, H_6C_5−Li, and Li_2C_2, and to the equations of state and lattice parameters for condensed phases of Li. The accuracy of the developed ReaxFF was also tested by comparison to the dissociation energies of lithium−benzene sandwich compounds and the collision behavior of lithium atoms with a C_(60) buckyball.