团簇MMoS_(4)结构稳定及极性分析

Structural stability and polarity of MMoS_(4)clusters

为了探究团簇MMoS_(4)(M=Ni、Co、Fe)内部结构稳定性及极性,以密度泛函理论为基础,在B3LYP/def2tzvp水平下运用Gaussian09软件对团簇MMoS_(4)稳定构型的态密度图、极化率、偶极矩进行计算分析。结果表明,团簇MMoS_(4)中构型1(3)在外加电场作用下不易发生改变,其结构稳定性要优于其它构型;团簇MMoS_(4)各稳定构型除4(3)外均为极性分子,并且构型1(1)偶极矩最大,具有最强的分子极性;对态密度图的分析显示,团簇MMoS_(4)中p-d-d、p-d杂化作用较强,对团簇构型的稳定性影响较大。

In order to explore the internal structural stability and polarity of cluster MMoS_(4)(M=Ni,Co,Fe),the state density,polarization rate,and dipole moment of stable configurations of MMoS_(4)clusters were calculated and analyzed by Gaussian09 software based on density functional theory at B3LYP/def2tzvp level.The results show that the conformation 1(3)of cluster MMoS_(4)is not easily changed under the action of applied electric field,and its structural stability is better than that of other conformations.All the stable conformations of cluster MMoS_(4)except 4(3)are polar molecules,and the dipole moment of conformation 1(1)is the largest,which has the strongest molecular polarity.The analysis of state density indicates that the p-d-d and p-d hybridization in cluster MMoS_(4)are stronger and have a greater influence on the stability of the cluster conformation.