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 structures and electronic properties of Fe@Au8 cluster are investigated using density functional theory at level PW91.Many low-lying isomers are obtained along with their electronic states.It is found that Fe atom in the low-lying isomers tends to occupy the most highly coordinated position.The energy of similar isomers increases as the coordinated number of Fe decreases.The analysis of electronic properties show that the ground state structure possesses relatively higher stability.The isomer I2,which resembles the most stable structure of cluster Au9,has a big energy gap between_the highest occupied molegular orbit(HOMO)and lowest unoccupied molecular orbit(LUMO).
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