Transferability of interatomic potentials for silicene

M Mazdziarz, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 14, 574-585 (2023).

DOI: 10.3762/bjnano.14.48

The ability of various interatomic potentials to reproduce the properties of silicene, that is, 2D single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat, low-buckled, trigonal dumbbell, honeycomb dumbbell, and large honey-comb dumbbell silicene phases, were obtained using density functional theory and molecular statics calculations with Tersoff, MEAM, Stillinger-Weber, EDIP, ReaxFF, COMB, and machine-learning-based interatomic potentials. A quantitative systematic comparison and a discussion of the results obtained are reported.

Return to Publications page