论文标题
2D钼二硫化物的分子电位：可转移性和性能
Molecular potentials for 2D molybdenum disulphide: transferability and performance
论文作者
论文摘要
研究了不同分子电位的能力，可以研究2D钼二硫化物多晶型物的性能。使用密度功能理论（DFT）和分子静态计算（MS）获得了2H，1T和1T的单层MOS2（SL MOS2）相的结构和机械性能，以及2H，1T和1T的单层MOS2（SL MOS2）阶段的声子分散。报告了定量的系统比较和对获得结果的讨论。
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.
