對不同的FAPO-5簇模型經由密度泛函數B3LYP之交換-相關方法，做結構上的理論計算。同時計算所得之幾何優選結構和X射線吸收光譜的數據相互比較，而其FAPO-5簇模型結構的總能及原子淨電荷也都被分析。結果指出二價鐵(Fe2+)，S=1或2取代AFI骨架中鋁的位置是較二價鐵(Fe2+)，S=0取代為不可行的。藉由具代表性之FAPO-5簇模型的鐵結構經由TDDFT(Time-Dependent Density Functional Theory)方法計算激發能量，計算結果顯示三價鐵Fe(III)是有四面體結構。 Various structures of FAPO-5 clusters are studies via functional B3LYP exchange-correlation. The optimized structures are compared with data from X-ray absorption. Their total energies and atomic net charges are also analyzed. The results indicate that the substitution of the aluminum site of an AFI framework by ferrous Ion(Fe2+ S=1or2) is in general not feasible. The excitation energies of the representative iron structures of FAPO-5 clusters are calculated via the TDDFT (Time-Dependent Density Functional Theory) method. The result of excitation energies supports that the ferric iron (Fe3+) has tetrahedral structure.
