原子团Fe_4B的电子结构

ELECTRONIC STRUCTURE OF ATOM CLUSTER Fe_4B

利用多重散射X_α自洽场法,对取为四面体的原子团Fe_4B的电子结构进行计算,分析、对比原子团Fe_4与Fe_4B的能级分布、轨道等高线图和态密度的分布,讨论B原子加入对原子团Fe_4B的电子结构的影响,并结合讨论了非晶态Fe_(80)B_(20)等合金的一些性质。

Electronic structure of atom cluster Fe4B, taken as a tetrahedron, is calcu lated by using the self-consistent field Xα -scattered-wave method. The energy levels, contour maps and densities of states for the atom clusters Fe4 and Fe4B are analyzed and compared respectively, the effect of the B atoms on the electronic structure of atom cluster Fe4B is discussed, and some physical nature of amorphous alloy Fe80B20 is also discussed.