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.
@article{arxiv.2303.01001,
title = {Transferability of force fields for 2D silicon (silicene)},
author = {Marcin Maździarz},
journal= {arXiv preprint arXiv:2303.01001},
year = {2023}
}