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| 团簇MMoS4结构稳定及极性分析 |
| Structural stability and polarity of MMoS4 clusters |
| 投稿时间：2022-12-04 |
| DOI： |
| 中文关键词: 极化率 偶极矩 态密度 密度泛函理论 |
| 英文关键词: polarizability dipole moment state density density functional theory |
| 基金项目: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). |
| 作者 | 单位 | E-mail | | 宋嘉 | 辽宁科技大学化学工程学院,辽宁 鞍山,114051 | 1415413789@qq.com | | 方志刚 | 辽宁科技大学化学工程学院,辽宁 鞍山,114051 | | | 宋静丽 | 辽宁科技大学化学工程学院,辽宁 鞍山,114051 | | | 王智瑶 | 辽宁科技大学化学工程学院,辽宁 鞍山,114051 | | | 吴庭慧 | 辽宁科技大学化学工程学院,辽宁 鞍山,114051 | | | 刘立娥 | 辽宁科技大学化学工程学院,辽宁 鞍山,114051 | |
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| 中文摘要: |
| 为了探究团簇MMoS4(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MMoS4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MMoS4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MMoS4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MMoS4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。 |
| 英文摘要: |
| In order to explore the internal structural stability and polarity of cluster MMoS4(M=Ni, Co, Fe),the state density, polarization rate, and dipole moment of stable configurations of MMoS4 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 MMoS4 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 MMoS4 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 MMoS4 are stronger and have a greater influence on the stability of the cluster conformation. |
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