English

Transferability of interatomic potentials for germanene (2D germanium)

Materials Science 2023-11-14 v2 Mesoscale and Nanoscale Physics Applied Physics

Abstract

The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes were investigated. Structural and mechanical properties of the flat (F), low-buckled (LB), trigonal dumbbell (TD) and large honeycomb dumbbell (LHD) single-layer germanium (germanene) phases, were obtained using the density functional theory (DFT) and molecular statics (MS) computations with Tersoff, MEAM, Stillinger-Weber, EDIP, ReaxFF and machine-learning-based (ML-IAP) interatomic potentials. A systematic quantitative comparative study and discussion of the findings are given.

Keywords

Cite

@article{arxiv.2308.07389,
  title  = {Transferability of interatomic potentials for germanene (2D germanium)},
  author = {Marcin Maździarz},
  journal= {arXiv preprint arXiv:2308.07389},
  year   = {2023}
}

Comments

14 pages, 2 figures

R2 v1 2026-06-28T11:55:30.478Z