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 ConMoS (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 ConMoS, 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.