团簇Fe4P的成键及极化率探究

doi:10.16088/j.issn.1001-6600.2020112801

摘要/Abstract

摘要： 为寻找Fe、P原子成键的杂化方式对团簇Fe₄P稳定性的影响,以及极化率与各优化构型稳定性之间的关系,根据密度泛函理论以及拓扑学原理,在B3LYP/lanl2dz较高量子化学水平下,设计团簇Fe₄P在二、四重态下共16种初始构型,通过优化及筛选,最终得到8种能稳定存在的优化构型。对8种构型的极化率以及态密度进行研究,得出如下结论:构型5⁽⁴⁾极化率各向异性不变量最大,对于外场的响应最强,容易受到外场的影响;构型2⁽²⁾的极化率最大,其变形程度最大;构型2⁽⁴⁾的极化率数值最小,最不易发生变形,同时也表明多重度在一定程度上会影响构型的极化率。Fe—P键主要存在5种杂化方式,分别为p-p、p-d、p-p-d、p-d-d和s-s-p-p杂化,其中p-d、p-p-d杂化作用较强,促进了团簇Fe₄P中Fe—P键的稳定性。

关键词: 团簇Fe₄P, 密度泛函理论, 极化率, 态密度, 杂化方式

Abstract: In order to find out the influence of the hybridization of Fe and P atoms on the stability of Fe₄P clusters and the relationship between the polarizability and the stability of the optimized configurations, according to the density functional theory and the principle of topology, a total of 16 initial configurations of Fe₄P in binary and quadruple states are designed under B3LYP/lanl2dz high quantum chemistry level chemical configuration. The polarizability and density of states of eight configurations are studied, and the following conclusions are drawn: configuration 5⁽⁴⁾ has the largest anisotropy invariant, which has the strongest response to the external field and is easily affected by the external field; configuration 2⁽²⁾ has the largest polarizability and the largest degree of deformation; configuration 2⁽⁴⁾ has the smallest value of polarizability, which is the least prone to deformation, and it also shows that the multiplicity will affect the polarizability of the response configuration to a certain extent. There are five main hybridization modes of Fe—P bond, which are p-p, p-d, p-p-d, p-d-d and s-s-p-p, and the p-d and p-p-d hybridizations play an important role in promoting the stability of Fe—P bond in cluster Fe₄P.

Key words: cluster Fe₄P, density functional theory, polarizability, density of states, hybridization

中图分类号:

O641.12

侯欠欠, 方志刚, 秦渝, 朱依文. 团簇Fe₄P的成键及极化率探究[J]. 广西师范大学学报（自然科学版）, 2021, 39(6): 140-146.

HOU Qianqian, FANG Zhigang, QIN Yu, ZHU Yiwen. Study on the Polarization of Fe₄P Clusters[J]. Journal of Guangxi Normal University(Natural Science Edition), 2021, 39(6): 140-146.

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团簇Fe₄P的成键及极化率探究

Study on the Polarization of Fe₄P Clusters

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