为了理解ConMoS簇（ n =1-5）内的微观性质变化，本研究采用密度泛函理论研究了其内部相互作用、电子特性和轨道相关性。使用Gaussian09软件包，考虑各种自旋多重性，并采用B3LYP/def2tzvp量子化学方法作为计算标准，对团簇进行结构优化和理论分析。结果揭示了集群的优化，在不断从外部环境获取能量的同时，产生了 21 种稳定的配置。对相互作用区域指示函数、基于赫什菲尔德分区的独立梯度模型、局域轨道指示函数和电子局域函数的分析揭示了原子间相互作用区域内化学键相互作用的趋势。此外，原子间力表现出参与共价键相互作用的很高可能性。Co和Mo原子都表现出更大的电子离域性，促进电子与外部环境的交换。本文讨论了电子空间范围、硬度和柔软度、极化率、偶极矩、马利肯布居分析、态密度、HOMO-LUMO 图和紫外-可见光谱。配置5a表现出最广泛的电子离域和最高的反应性。它在外部条件下保持结构稳定性并显示出最极化的分子。与非金属原子相比，该簇中的金属原子表现出优异的迁移率。我们阐明了团簇内的电子密度聚集区域。配置 1a 显示其峰与其摩尔吸收系数的相关性最高。分析HOMO和LUMO轨道离域指数和质心距离表明，构型5a的前轨道在空间中表现出广泛的分布和最小质心距离。

本研究采用密度泛函理论 (DFT) 对 Co-Mo-S 团簇进行了理论研究。DFT 是探索原子、分子和固体的电子结构和特征的流行方法。该论文研究了包括原子间相互作用、电子特性和前沿轨道在内的簇属性。采用Gaussian09软件优化簇结构，同时使用Multiwfn波函数分析软件增强分析。通过利用这些理论和计算工具，它的目的是更深入地研究集群属性，产生有价值的见解。

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Context

To comprehend the microscopic property alterations within the ConMoS cluster (n=1–5), this study investigates its internal interactions, electronic characteristics, and orbital correlations employing density functional theory. Structural optimization and theoretical analysis of the cluster are conducted using the Gaussian09 software package, considering various spin multiplicities and employing the B3LYP/def2tzvp quantum chemical method as the computational standard. The outcomes reveal the optimization of the cluster, resulting in 21 stable configurations while continually acquiring energy from the external environment. Analysis of the interaction region indicator functions, the independent gradient model based on Hirshfeld partition, the localized orbital indicator functions, and the electron localization function reveals a trend toward chemical bonding interactions within the interatomic interaction regions. Moreover, the interatomic forces exhibit a high likelihood of engaging in covalent bonding interactions. Both Co and Mo atoms display greater electron delocalization, facilitating the exchange of electrons with the external environment. The paper discuss electron space range, hardness and softness, polarizability, dipole moment, Mulliken population analysis, density of states, HOMO-LUMO diagram, and UV-Vis spectra. Configuration 5a exhibits the broadest electron delocalization and the highest reactivity. It maintains structural stability in external conditions and displays the most polarized molecules. Metal atoms in this cluster exhibit superior mobility compared to non-metal atoms. We elucidate the electron density aggregation region within the cluster. Configuration 1a demonstrates the highest correlation with molar absorption coefficient for its peak. Analyzing the HOMO and LUMO orbital delocalization index and center-of-mass distances revealed that the front orbits of configuration 5a exhibited a broad distribution in space and the minimum center-of-mass distance.

This study presents a theoretical investigation of Co-Mo-S clusters employing density functional theory (DFT). DFT is a prevalent method for exploring the electronic structure and characteristics of atoms, molecules, and solids. The paper examines cluster attributes encompassing interatomic interactions, electronic properties, and frontier orbitals. Gaussian09 software is employed for optimizing cluster structures, while the analysis is augmented using Multiwfn wave function analysis software. By harnessing these theoretical and computational tools, it aims to delve deeper into cluster properties, yielding valuable insights.