基于密度泛函理论分析团簇ConMoS(n=1~5)电子性质、光学性质及磁性

为了从理论层面深入探究团簇Co_nMoS （n=1~5）的电子性质、光学性质及磁性，弄清其内在关联，依据拓扑学原理和密度泛函理论，在B3LYP/def2-TZVP量子化学水平和多个自旋多重度下对该团簇进行结构优化并分析。结果表明：团簇Co_nMoS共有21种稳定构型；通过对NPA （自然布居分析，natural population analysis）电荷、静电势、亲电指数、电离势、光学电负性和折射率等分析得出，金属原子有高概率失去电子，非金属原子相对更容易得到电子，团簇Co₅MoS中的构型5a在最稳定构型中有高的得失电子能力、反应活性和折射率，Co和Mo原子易发生亲核反应，S原子易发生亲电反应；对该团簇自旋布居数、原子磁矩、轨道磁矩和态密度分析发现，该团簇磁性主要由Co原子的d轨道提供，且团簇Co₃MoS表现出了比其它尺寸团簇更为稳定和优异的磁性。最终得出团簇Co₃MoS在磁性方面有较好的表现且构型5a在活性和光学领域有一定的潜力。

Analysis of Electronic, Optical, and Magnetic Properties of Cluster ConMoS (n=1-5) Based on Density Functional Theory

To investigate the electronic, optical, and magnetic properties of the cluster Co_nMoS (n=1-5) at the theoretical level and to clarify its inherent relevance, the structure of the cluster was optimized and analyzed at the B3LYP/def2-TZVP quantum chemical level and multiple spin multiplexes based on topological principles and density functional theory. The results show that there are 21 stable configurations of the cluster Co_nMoS, which mostly exist in stereo form, and the conformation na is the most stable and the overall cluster stability tends to be more stable as the cluster size increases; the analysis of NPA (natural population analysis) charge, electrostatic potential, electrophilic index, ionization potential, optical electronegativity, and refractive index, etc. shows that metal atoms have a high probability of losing electrons and non-metal atoms are relatively more likely to gain electrons; the configuration 5a in the cluster Co₅MoS has high electron gain and loss ability, reactivity, and refractive index in the most stable configuration, but it is the least chemically stable; Co and Mo atoms are prone to nucleophilic reactions and S atoms are prone to electrophilic reactions, and the active site is predicted provisionally from the electrostatic potential extreme site; the analysis of the spin population, atomic magnetic moments, orbital magnetic moments, and density of states of the cluster reveals that the magnetic properties of the cluster are mainly provided by the d orbital of the Co atom, the non-metallic atom S contributes less to the magnetic properties and the orbital hybridisation has an effect on the magnetic properties to some extent, the cluster Co₃MoS exhibits more stable and excellent magnetic properties than other size clusters. It is concluded that the cluster Co₃MoS has a good performance in magnetic properties and configuration 5a has some potential in the field of activity and optics.