团簇MMoS_(4)结构稳定及极性分析  

Structural stability and polarity of MMoS_(4)clusters

作　　者：宋嘉 方志刚[1] 宋静丽 王智瑶 吴庭慧 刘立娥 Song Jia;Fang Zhigang;Song Jingli;Wang Zhiyao;Wu Tinghui;Liu Lie(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《武汉科技大学学报》2023年第4期265-271,共7页Journal of Wuhan University of Science and Technology

基　　金：国家自然科学基金资助项目(51634004);国家级大学生创新创业训练计划(202010146009,202010146016).

摘　　要：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.

关 键 词：极化率 偶极矩 态密度 密度泛函理论 

分 类 号：O641.12[理学—物理化学]