FeSn（n＝1～6）团簇的结构与电子性质

摘要

The structural and electronic properties of FeS n ( n =1 ~6 ) were investigated by density functional -theory.The calculated results on the averaged binding energy , second-order difference of cluster energies , the vertical ionization potentials and HOMO -LUMO gaps indicated that the stability was more prominent at n =4 .%利用密度泛函理论对FeSn（n＝1～6）团簇的结构和稳定性进行了分析。综合FeSn 团簇基态的平均结合能、二阶能量差分、垂直电离势、最高占据分子轨道与最低未占据分子轨道之间的能隙（ HOMO-LUMO-Gap）分析可知， n＝4时FeSn 的稳定性最显著。