团簇Mn_3BP的电子自旋密度

On electron spin density of cluster Mn_3BP

为研究团簇Mn_3BP电子自旋密度的性质,借助密度泛函理论(DFT),在B3LYP/Lan12dz水平下对团簇Mn_3BP的全部可能构型进行优化和计算,得到二、四重态共有9种不同的优化构型;分析各构型的电子自旋密度对构型稳定性的影响。研究表明所有构型中B、P原子外是自旋向下的β电子(除了构型1^((4))外),B-P原子间电子分布为α电子过剩,金属原子Mn影响B-P原子成键时的电子分布;多重度不同但几何构型相同或相似的构型,四重态构型更稳定;电子自旋密度是影响构型稳定性的重要因素但不是唯一因素。

In order to study the properties of the electron spin density of cluster Mn3BP,density functional theory(DFT)is applied to optimize and calculate all possible configurations of cluster Mn3BP at B3LYP/Lan12dz level.We obtained nine different optimized configurations of two and four heavy States,and analyzed the influence of electron spin density of each configuration on the stability of configuration.The study indicates that all the configuration in B,P atoms are beta spin down electrons(except for the configuration 1(4)),alpha electrons excessed in the B-P atoms electron distribution and,the metal atom Mn effected on the electronic distribution of B-P atoms.Four singlet the configuration is more stable in the same or similar geometric configuration but multiple severe difference;electron spin density is an important factor affecting the stability of configuration but not the only one