Maździarz Marcin
Institute of Fundamental Technological Research Polish Academy of Sciences, 02-106 Warsaw, Poland.
Materials (Basel). 2021 Jan 21;14(3):519. doi: 10.3390/ma14030519.
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 1H, 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 interatomic potentials. Quantitative systematic comparison and discussion of the results obtained are reported.
研究了不同分子势再现二维二硫化钼多晶型物性质的能力。使用密度泛函理论（DFT）和分子静力学计算（MS）以及Stillinger-Weber、REBO、SNAP和ReaxFF原子间势，获得了1H、1T和1T'单层MoS2（SL MoS2）相的结构和力学性质以及声子色散。报告了对所得结果进行的定量系统比较和讨论。
