Structures,stabilities,and magnetic properties of the Fe_nAu(n=1-12) clusters

作     者：吕瑾 张江燕 梁瑞瑞 武海顺 

作者机构：School of Chemistry and Material ScienceShanxi Normal University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第6期

页      面：179-190页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.21301112) the Ph.D.Program Foundation of the Education Ministry of China(Grant No.20131404120001) 

主　　题：alloy clusters structures electronic properties magnetism 

摘      要：The configurations,stabilities,electronic,and magnetic properties of FenAu（n = 1–12） clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation.The substitutional effects of Au in Fen＋1（n = 1,2,4,5,10–12） clusters are found in optimized structures which keep the similar frameworks with the most stable Fen＋1clusters.And the growth way for FenAu（n = 6–9） clusters is that the Au atom occupies a peripheral position of Fen cluster.The peaks appear respectively at n = 6 and 9 for Fen Au clusters and at n = 5 and 10 for Fen＋1clusters based on the size dependence of second-order difference of energy,implying that these clusters possess relatively high stabilities.The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic,and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fen Au cluster.Finally,the total magnetic moment is reduced by 3 μB for each of Fen Au clusters except n = 3,11,and 12 compared with for corresponding pure Fen＋1 clusters.