团簇Co_(2)Mo_(2)P_(3)成键及热力学稳定性分析

Analysis on bonding and thermodynamic stability of cluster Co_(2)Mo_(2)P_(3)

为了探究微观状态下团簇Co_(2)Mo_(2)P_(3)稳定性的影响因素,利用密度泛函理论中B3LYP/Lanl2dz方法对初始构型进行优化分析,最终得到8种稳定构型,二重态和四重态各4种。通过对校正能和吉布斯自由能等参数进行分析,得出构型1(2)热力学稳定性最好,最不稳定的是构型4(2);键长和键级分析表明,Co-Mo键和Co-P键存在拮抗作用,Co-Co键和Mo-P键具有协同作用。

In order to explore the influencing factors on the stability of the cluster Co_(2)Mo_(2)P_(3)in microscopic state,the B3 LYP/Lanl2 dz method in density functional theory was used to optimize the initial configuration,and finally eight stable configurations were obtained,including four doublets and four quadruplets.By analyzing the parameters such as correction energy and Gibbs free energy,it is concluded that the configuration 1(2)exhibits the best thermodynamic stability,and the configuration 4(2)is the most unstable.Analysis on bond length and bond order shows an antagonism effect between Co-Mo bond and Co-P bond,and a synergistic effect between Co-Co bond and Mo-P bond.