A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermomechanical properties of a recently proposed 2D transition metal dihalide NiCl. The characterization is performed using a classical interatomic force field whose parameters are determined and verified through the comparison with the results of DFT calculations. The developed force field is used to study the mechanical response, thermal stability, melting and solidification of a NiCl monolayer on the atomistic level of detail. The 2D NiCl sheet is found to be thermally stable at temperatures below its melting point of 695 K. At higher temperatures, several subsequent structural transformations of NiCl are observed, namely a transition into a porous 2D sheet and a 1D nanowire. The MD simulations of NiCl cooling show that the molten NiCl system solidifies into an amorphous porous 2D structure at K. The resulting structure has lower cohesive energy with respect to the initial 2D sheet. The computational methodology presented through the case study of NiCl can also be utilized to study the properties of other novel 2D materials, including recently synthesized NiO, NiS, and NiSe.

中文翻译：

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新型纳米结构材料的计算表征：以NiCl为例[公式省略]

采用色散校正密度泛函理论 (DFT) 和经典分子动力学相结合的计算方法来表征最近提出的二维过渡金属二卤化物 NiCl 的几何和热机械性能。使用经典的原子间力场进行表征，其参数是通过与DFT计算结果的比较来确定和验证的。开发的力场用于在原子级细节上研究 NiCl 单层的机械响应、热稳定性、熔化和凝固。研究发现，2D NiCl 片在低于其熔点 695 K 的温度下具有热稳定性。在较高温度下，观察到 NiCl 的几个后续结构转变，即转变为多孔 2D 片和 1D 纳米线。 NiCl 冷却的 MD 模拟表明，熔融 NiCl 系统在 K 下凝固成非晶态多孔二维结构。所得结构相对于初始二维片材具有较低的内聚能。通过 NiCl 案例研究提出的计算方法也可用于研究其他新型 2D 材料的特性，包括最近合成的 NiO、NiS 和 NiSe。