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...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 Fe80P20 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.展开更多
文摘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 Fe80P20 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.
