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利用密度泛函PW91方法研究了Fe@Au8团簇的平衡结构和电子性能,获得了多个异构体及电子态。结果显示Fe原子在低能异构体中趋于占据最高配位位置,相似异构体的能量随着Fe原子配位数减少而增加。电子性能分析表明基态结构具有较高的稳定性,类似最稳定Au9团簇的I2异构体有相对大的HOMO-LUMO能级间隙。
The equilibrium structure and electronic properties of Fe @ Au8 clusters were investigated by using density functional theory (PW91) method, and several isomers and electronic states were obtained. The results show that the Fe atom tends to occupy the highest coordination site in the low energy isomers and the energy of the similar isomers increases as the Fe atom coordination number decreases. The electronic properties analysis shows that the ground state structure has high stability. The I2 isomers similar to the most stable Au9 clusters have relatively large HOMO-LUMO energy gap.