团簇Co3FeP异构化反应的热力学与动力学研究

为了寻找团簇Co₃FeP的稳定性、结构和内部作用力等规律，利用密度泛函理论，在B3LYP/Lanl2dz的量化水平下对团簇Co₃FeP进行理论计算，得到5种优化构型，并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进行了讨论分析。结果表明，所有构型均为C1对称且构型的空间结构对其熵值有影响；构型的稳定性主要由金属原子与非金属原子所决定，并且在常温常压下构型1^（3）、2^（3）和3^（3）可以稳定存在，是大部分异构化反应的最终产物。因此，在实际材料的开发中，不仅需要注意金属原子与非金属原子之间的作用力以确保构型的稳定性，还应首先考虑对稳定构型1^（3）、2^（3）和3^（3）进行相关研究。

Thermodynamics and kinetics of the isomerization reactions of the Co3 FeP cluster

In order to find the stability, structure and internal forces of the Co₃FeP cluster, density functional theory has been used to calculate the cluster at the B3LYP/Lanl2dz level. Five optimized configurations were obtained and the reactants, transition states and products of the isomerization reactions are discussed and analyzed from the perspective of both thermodynamics and kinetics. The results showed that all configurations are C1 symmetric and the spatial structure of the configuration has an effect on its entropy. The stability of the configuration is determined by both metal and non-metal atoms. The configurations 1⁽³⁾, 2⁽³⁾ and 3⁽³⁾ are stable under normal temperature and pressure and are the final products of most isomerization reactions. Therefore, in terms of actual material development, it is not only necessary to pay attention to the forces between metal and non-metal atoms to ensure the stability of the configuration, but we should also consider the relevant research on the stable configurations 1⁽³⁾, 2⁽³⁾ and 3⁽³⁾.