Density functional theory study of the isomerization conversion of the cluster Co_nMoS (n = 1–5)

Abstract

To investigate the isomerization transition of cluster ConMoS (n = 1–5), we employ density functional theory and transition state theory methods in this study. The cluster is optimized at the B3LYP/def2tzvp quantum chemical level. The results reveal eight isomerization reactions for the clusters ConMoS (n = 3, 5). Analyzing the activation energies shows a greater propensity for the isomerization transformation in the forward reaction compared to the reverse reaction. At room temperature, six isomerization transformation processes exhibit rapid conversion to the product configurations. Investigation of the equilibrium constants and application of the Arrhenius formula demonstrate that the cluster isomerization reactions are primarily driven by the forward reactions, with four reactions displaying efficient reactant to product conversion rates. Furthermore, there exists a consistent relationship between the structural complexity of the cluster and the change in entropy value. This study provides theoretical insights into reaction rates and optimization of reaction pathways, facilitating mutual validation and development between experimental and theoretical approaches.