论文部分内容阅读
利用原子簇模型Fe_4P简化了非晶态合金Fe_(80)P_(20)的局域结构,设计了四方锥、三角双锥、四面体及平面五边形等十几种构型,对其二、四重态分别进行密度泛函(DFT)优化计算,经过频率验证,获得五种稳定构型。从所得优化构型的键长和键级,可以发现原子簇Fe4P较好地反映了非晶态合金Fe_(80)P_(20)的局域结构。考察了各构型间的过渡转化情况,发现二重态构型的稳定性要好于四重态。分析各构型的能量、成键及电子转移情况,发现与P原子成键的Fe原子个数对这些性质影响较为明显。与P原子成键的Fe原子个数越多,体系的能量就越低,越容易存在；P原子的得电子能力随着与其成键Fe原子个数增多而减少,甚至会将失去自身电子转移到金属原子上。同时通过3d轨道布居数,讨论了原子簇的空穴数及磁学性质。
The atomic cluster model Fe_4P is used to simplify the local structure of amorphous alloy Fe_ (80) P_ (20). More than a dozen configurations of tetragonal pyramid, triangular pyramid, tetrahedron and pentagon are designed. , And quadruple states were respectively calculated by density functional theory (DFT). After frequency verification, five stable configurations were obtained. From the bond length and bond length of the optimized configuration, it can be found that cluster Fe4P can well reflect the local structure of amorphous Fe_ (80) P_ (20). The transitional transition between the various configurations was investigated, and the stability of the doublet configuration was found to be better than the quadruplet state. The energy, bond formation and electron transfer of each configuration were analyzed. It was found that the number of Fe atoms bonding to the P atom had obvious influence on these properties. The more the number of Fe atoms bonded to the P atom, the lower the energy of the system and the easier it is to exist. The electron-accepting ability of the P atom decreases with the increase of the number of Fe atoms forming the P atom, and even loses its own electron transfer To metal atoms. At the same time, the number of cavities and magnetic properties of the clusters are discussed by the numbers of 3d orbits.