摘要
为探究团簇MnPS_(3)的成键性质及热力学稳定性,运用密度泛函理论,在B3LYP/def2-tzvp水平下对其初始构型进行优化,得到单重态6种构型和三重态4种构型,共10种优化构型。对校正能、吉布斯自由能、结合能和吉布斯自由能变的分析表明,1^((3))和2^((3))构型最稳定,6^((1))构型最不稳定;对键长和键级分析发现,Mn—S键的成键能力最强,成键强度最大,S—S键的成键能力最弱,成键强度最小;对成键键级贡献率分析表明,Mn—S键和P—S键是团簇MnPS_(3)稳定性的主要贡献者。
In order to explore the bonding properties and the thermodynamic stability of cluster MnPS_(3),the initial configuration of the cluster MnPS_(3) was optimized at the level of B3LYP/def2-tzvp by using density functional theory,and a total of 10 optimized configurations were obtained,including 6 singlet-state configurations and 4 triplet-state configurations.The analysis on corrective energy,Gibbs free energy,binding energy,and Gibbs free energy variation show that the 1(3)and 2(3)were the most stable configurations,the 6(1)were the most unstable configurations.Analysis on bond length and bond order show that Mn—S bonds had the strongest bonding ability and the highest bonding strength,while S—S bonds had the weakest bonding ability and the lowest bonding strength.The analysis on the contribution rate of bond order shows that Mn—S bonds and P—S bonds are the main contributors to the stability of clustered MnPS_(3).
作者
原琳
方志刚
宋静丽
毛智龙
刘立娥
YUAN Lin;FANG Zhigang;SONG Jingli;MAO Zhilong;LIU Li’e(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)
出处
《辽宁科技大学学报》
CAS
2022年第5期339-343,共5页
Journal of University of Science and Technology Liaoning
基金
国家自然科学基金重点项目(51634004)
国家级大学生创新创业训练计划(20210146027、202010146009、202010146016)
辽宁省大学生创新创业训练计划(202110146049、202110146052、202110146030、202110146055、202110146040、202110146056)。
