By trying to investigate the suitability of 2D and 3D group IV monochalgenides nanoparticles (NPs) as host materials in LiBs, we examine different type of geometries and calculate the Li binding energies of those structures. Calculations based on the Density Functional Theory (DFT) have been used to find the optimized geometries and the adsorption energies for all examined structures. It is observed that the presence of Li in X_nS_n structures distorts their geometry, while the structures of the form X_nY_n, where X = Si, Ge, Sn, Pb and Y = Se, Te have a binding energy higher than the cohesive energy of pure Li and at the same time their geometry is not significantly affected by the migration of Li. Also, the diffusion barriers were calculated for selected structures.

通过尝试研究2D和3D IV组单硫族化合物纳米粒子（NP）作为LiBs主体材料的适用性，我们研究了不同类型的几何结构并计算了这些结构的Li结合能。已使用基于密度泛函理论（DFT）的计算来找到所有检查结构的最佳几何形状和吸附能。可以看出，Li在X _n S _n结构中的存在扭曲了它们的几何形状，而X _n Y _n形式的结构，其中X = Si，Ge，Sn，Pb和Y = Se，Te的结合能高于纯Li的内聚能，同时，其几何形状不受Li迁移的显着影响。同样，针对选定的结构计算了扩散势垒。