Transferability of interatomic potentials for germanene (2D germanium)

The capacities of various interatomic potentials to reconstruct the properties of germanene (2D germanium) allotropes were investigated. Structural and mechanical properties \comm{, as well as phonon dispersion} 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.Comment: 20 pages, 2 figure

Molecular potentials for 2D molybdenum disulphide: transferability and performance

An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 2H, 1T and 1T' single-layer MoS2 (SL MoS2) phases, were obtained using density functional theory (DFT) and molecular statics calculations (MS) with Stillinger-Weber, REBO, SNAP, and ReaxFF potentials. Quantitative systematic comparison and discussion of the results obtained are reported.Comment: 22 pages, 7 figure

Anisotropic-cyclicgraphene: A new two-dimensional semiconducting carbon allotrope

Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the evolutionary based algorithm and molecular simulations was then profoundly analysed using first-principles density functional theory from the structural, mechanical, phonon, and electronic properties point of view. The proposed polymorph of graphene (rP16-P1m1) is mechanically, dynamically, and thermally stable and can be semiconducting with a direct band gap of 0.829 eV.Comment: 15 pages, 14 figure