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采用局域密度近似下的密度泛函理论和原子轨道的线性组合方法,通过离散变分法自洽求解Kohn-Sham方程,详细地研究了Fe_nB(n≤6)团簇的结构和磁性,所得主要结论如下:第一,B原子更倾向于在团簇的表面而不是在团簇的内部,通常计算非晶态的四面体结构和三棱柱结构,对于孤立团簇而言是不稳定的,这说明环境对团簇的结构稳定性有重要影响;第二,当Fe_(n+1)团簇中的一个Fe原子被B原子取代形成Fe_n团簇时,其结合能增大而Fe原子的磁矩减小;第三,Fe_nB团簇中原子的平均磁矩随B原子含量的变化是非线性的,不同于Fe-B非晶态中的线性行为。
The structure and magnetism of Fe_nB (n≤6) clusters have been studied in detail by using Kohn-Sham equation to solve the Kohn-Sham equation by the discrete variational method by using density functional theory (LDP) and linear combination of atomic orbitals The main conclusions are as follows: Firstly, B atoms are more likely to be on the surface of the cluster than on the interior of the cluster. The amorphous tetrahedral structure and the triangular prism structure are usually calculated, which are unstable for isolated clusters. This shows that the environment has an important influence on the structural stability of the clusters. Second, when one Fe atom in the Fe (n + 1) cluster is replaced by a B atom to form an Fe_n cluster, the binding energy increases and the Fe atom The magnetic moment decreases; Third, the average magnetic moment of Fe_nB clusters is nonlinear with the content of B atoms, which is different from the linear behavior in Fe-B amorphous state.