To delve into the microscopic property variations of the ConMoP(n = 1 ~ 5) cluster, this study employs density functional theory at the B3LYP/def2‐TZVP quantum chemistry level. The paper conducts a comprehensive theoretical analysis of the clusters, examining parameters such as bond lengths, bond angles, electronic localization function (ELF), interaction region indicator function (IRI), independent gradient model based on the Hirshfeld partition, deformation density, electronic space range, chemical hardness and softness, polarizability, and dipole moment. The optimization process reveals 16 stable configurations for the ConMoP(n = 1 ~ 5) cluster, predominantly taking on a steric form. As the cluster size increases, the electronic delocalization of Co atoms intensifies, while the electronic properties of Mo atoms remain relatively stable. Notably, P atoms maintain a high degree of electronic delocalization. The interatomic forces within the clusters predominantly exhibit covalent bonding, with no evident repulsive effects observed between atoms. The bonding between metal atoms in the clusters leans toward a preference for covalent interaction. The degree of dispersion in the clusters increases with their growth, particularly evident in configuration 5‐a, which displays a broader spatial distribution. Configuration 3‐a demonstrates the most favorable activity, showcasing a relatively stable structure. Overall, configuration 3‐a emerges as a focal point for catalytic reactions. This article provides a more comprehensive analysis of the ConMoP(n = 1 ~ 5) cluster, yielding diverse results and enhancing the theoretical understanding of this cluster.

中文翻译：

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ConMoP(n = 1 ~ 5)团簇原子间作用力和电子性质的密度泛函理论研究

深入研究Co的微观性能变化n拖把（n= 1 ~ 5)簇，本研究在B3LYP/def2-TZVP量子化学水平上采用密度泛函理论。本文对团簇进行了全面的理论分析，检查了键长、键角、电子定位函数（ELF）、相互作用区域指示函数（IRI）、基于赫什菲尔德分区的独立梯度模型、变形密度、电子空间等参数。范围、化学硬度和柔软度、极化率和偶极矩。优化过程揭示了 Co 的 16 种稳定配置n拖把（n= 1 ~ 5) 簇，主要呈立体形式。随着簇尺寸的增加，Co原子的电子离域加剧，而Mo原子的电子性质保持相对稳定。值得注意的是，P 原子保持高度的电子离域。簇内的原子间力主要表现出共价键合，原子之间没有观察到明显的排斥效应。簇中金属原子之间的键合倾向于共价相互作用。簇中的分散程度随着它们的生长而增加，在配置 5-a 中尤其明显，它显示出更广泛的空间分布。配置 3-a 表现出最有利的活性，表现出相对稳定的结构。总体而言，构型 3-a 成为催化反应的焦点。这篇文章对公司进行了更全面的分析n拖把（n= 1 ~ 5) 簇，产生不同的结果并增强对该簇的理论理解。