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Transferability of interatomic potentials for silicene.

ABSTRACT: 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 honeycomb 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.

SUBMITTER: Mazdziarz M

PROVIDER: S-EPMC10186261 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature

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Transferability of interatomic potentials for silicene.

Maździarz Marcin M

Beilstein journal of nanotechnology 20230508

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 honeycomb 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 syste ...[more]

PMID: 37200833

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