Transferability of force fields for 2D silicon (silicene)

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.

26 pages, 2 figures

References in corpus (3)

• The atomic structure of the $\sqrt{3}\times \sqrt{3}$ phase of silicene on Ag(111)
• Molecular potentials for 2D molybdenum disulphide: transferability and performance
• New ZrB${}_2$ polymorphs: First-principles calculations