CAJ | 학술논문

利用原子簇模型Fe4P简化了非晶态合金Fes0P20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Fes0P20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.
이용원자족모형Fe4P간화료비정태합금Fes0P20적국역결구,설계료사방추、삼각쌍추、사면체급평면오변형등십궤충구형,대기이、사중태분별진행밀도범함(DFT)우화계산,경과빈솔험증,획득오충은정구형.종소득우화구형적건장화건급,가이발현원자족Fe4P교호지반영료비정태합금Fes0P20적국역결구.고찰료각구형간적과도전화정황,발현이중태구형적은정성요호우사중태.분석각구형적능량、성건급전자전이정황,발현여P원자성건적Fe원자개수대저사성질영향교위명현.여P원자성건적Fe원자개수월다,체계적능량취월저,월용역존재;P원자적득전자능력수착여기성건Fe원자개수증다이감소,심지회장실거자신전자전이도금속원자상.동시통과3d궤도포거수,토론료원자족적공혈수급자학성질.
According to the structure features of Fe80P20, A series of clusters Fe4P were designed and focused on studying the stability of local structure, charge distribution and chemical bond. Using the DFT method,energy and structure of Fe4P clusters were optimized and analyzed. The computational results showed that the energy of cluster 1(2) has the lowest energy, and the possibility of its existence in the Fe8oP20 is high. Analyzing the transition states among the clusters, it was found that the clusters in the doublet state are more stable than those in the quartet state. The numbers of the Fe-P bond in the clusters play important roles in the cluster stability and electrons transfer properties. The more numbers of Fe-P bonds in the clusters, the higher the cluster stability, and the weaker the ability of P atom to get electron. The number of Fe atoms, which has bonding interactions with the P atom, is direct proportional to the average 3d orbit population of Fe atom. Basing on the orbital population, average magnetic moments of each Fe atom in the Fe4P clusters were calculated, and they are all smaller than that of single metal Fe atom. This suggests that all Fe4P clusters have soft magnetic property and they are expected to be perfect material for preparing soft magnetic apparatus.