团簇Fe4P的电子性质和磁学性质

Electronic and magnetic properties of cluster Fe4P

基于密度泛函理论,在B3LYP/lanl2dz较高量子化学水平下对团簇Fe4P的初始构型进行优化计算,得到8种优化构型。从电子流动、原子轨道布居数、成单电子数、磁矩以及自旋态密度方面对团簇Fe4P的电子性质和磁性进行研究。结果表明:Fe2、Fe3、P原子是较强的电子供体,Fe4原子以接受电子为主,而Fe1原子则起到调节电荷平衡的作用;各原子的s轨道均有电子流出,p和d轨道表现为得电子;构型4(4)中各原子均带正电,使得团簇对外显正电,同时也因电子间的斥力作用使其具有特殊的空间结构。团簇Fe4P各优化构型的s、p、d轨道对磁性的贡献大小为:d轨道>s轨道>p轨道,且团簇的磁性主要是由d轨道上的α电子提供的。Fe原子的引入有利于团簇的磁性,而P原子的引入有利于二重态各优化构型的磁性。

Based on the density functional theory,the initial configurations of the Fe4P cluster were optimized at the quantum chemistry level of B3LYP/Lanl2dz,and eight optimized configurations were obtained.The electronic properties and magnetic properties of the Fe4P cluster were studied from the aspects of electron flow,orbital population,single electron number,magnetic moment,and spin density of states.The results show that the Fe2,Fe3 and P atoms are strong electron donors,the Fe4 atom mainly accepts electrons,while the Fe1 atom plays a role in regulating charge balance;the s-orbitals of each atom have electrons flowing out,and the p and d orbitals gain electrons;each atom in the configuration 4(4)is positively charged,which makes the cluster positively charged and causes a special spatial structure due to the repulsion between electrons.The contributions of the s,p,and d orbitals of the Fe4P to magnetic properties can be ranked as:d orbital>s orbital>p orbital,and the magnetic properties of the clusters are mainly provided by theαelectrons in the d orbital.The introduction of the Fe atoms is beneficial to the magnetism of the clusters,while the introduction of the P atoms is beneficial to the magnetism of the optimized configurations of binary states.