Fe@Au_8团簇的几何结构和电子特性(英文)  

Geometrical Structures and Electronic Properties of Fe@Au_8 Cluster

作　　者：迭东[1] 郑本霞[1] 朱冰[1] 

机构地区：[1]西华大学物理与化学学院,四川成都610039

出　　处：《西华大学学报（自然科学版）》2012年第1期75-79,共5页Journal of Xihua University:Natural Science Edition

摘　　要：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@ Aus cluster are investigated using density functional theory at level PWgl. Many low-lying isomers ale 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 decrea- ses. The analysis of electronic properties show that the ground state structure possesses relatively higher stability. The isomer [2, which resembles the most stable structure of cluster Au9 , has a big energy gap between the highest occupied molecular orbit （HOMO） and lowest unoccupied molecular orbit （LUMO）.

关 键 词：Fe@Au8团簇 几何结构 电子性能 

分 类 号：O641[理学—物理化学]