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arXiv · 2303.01001

Transferability of force fields for 2D silicon (silicene)

Marcin Maździarz
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Abstract

An ability of various interatomic potentials to reproduce the properties of silicene (2D silicon) polymorphs were examined. Structural and mechanical properties of the flat (FS), low-buckled (LBS), trigonal dumbbell (TDS), honeycomb dumbbell (HDS) and large honeycomb dumbbell (LHDS) single-layer silicon (silicene) phases, were obtained using density functional theory (DFT) and molecular statics (MS) calculations with Tersoff, MEAM, Stillinger-Weber, EDIP, ReaxFF, COMB and machine-learning-based (ML-IAP) interatomic potentials. A quantitative systematic comparison and discussion of the results obtained are reported.

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Marcin Maździarz. 2023-03-02. Transferability of force fields for 2D silicon (silicene). https://doi.org/10.3762/bjnano.14.48

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