团簇NiCo_(2)S_(4)的电子性质

Electronic properties of cluster NiCo_(2)S_(4)

依据密度泛函理论在B3LYP/Lan12dz水平下对团簇NiCo_(2)S_(4)进行优化计算,确定12种优化构型,并对其电子性质进行分析。团簇NiCo_(2)S_(4)整体呈电中性,其内部电子均从Ni、Co原子流入S原子,且从s轨道流向p、d轨道。Ni、Co原子均是电子供体,S原子是电子受体。构型1(3)电子流动性最强,构型1(1)电子流动性最弱,且三重态整体电子流动性强于单重态。Ni-4s轨道和Co-4s轨道对团簇NiCo_(2)S_(4)整体电子流动性贡献最大,而S原子三个轨道贡献均较小。稳定性与电子密度分布有关,电子密度分布对称性越好,且α电子云和β电子云重叠程度越高的构型越稳定。

Optimization calculation was carried out at B3LYP/Lan12dz level for cluster NiCo_(2)S_(4)based on density functional theory.Twelve optimized configurations were determined,and their electronic properties were analyzed.The cluster NiCo_(2)S_(4)is electrically neutral as a whole.The internal electrons flow from Ni and Co atoms to S atoms,and from s orbits to p and d orbits.Ni and Co atoms are electron donors,and S atoms are electron acceptors.Configuration 1(3)has the strongest electron mobility,configuration 1(1)has the weakest electron mobility,and the overall electron mobility of the triplet state is stronger than that of the singlet state.Ni-4s orbit and Co-4s orbit contribute the most to the overall electron mobility of cluster NiCo_(2)S_(4),while the three orbits of S atom contribute less.The stability is related to the electron density distribution.The better the symmetry of the electron density distribution and the higher the overlap degree ofαandβelectron clouds,the more stable the configuration.