First-principle study of Au n Fe ( n = 1–7) clusters

• Published in: Journal of molecular structure. Theochem Vol. 902; no. 1; pp. 54 - 58
• Main Authors: Die, Dong, Kuang, Xiao-Yu, Guo, Jian-Jun, Zheng, Ben-Xia
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2009
• Subjects: Au nFe clusters; Density functional method; Geometrical structure; Magnetic moment; Relative stability; Geometrical structure; Density functional method; Relative stability; Au n Fe clusters; Magnetic moment
• ISSN: 0166-1280; 1872-7999
• DOI: 10.1016/j.theochem.2009.02.009

The geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, Au n Fe ( n = 1–7), have been investigated using density functional method B3LYP and LanL2DZ basis set. Many low-lying isomers of the Au n Fe clusters are obtained along with their electronic states. The results show that the ground-state Au n Fe isomers possess a linear structure for n = 1–2 and a planar structure for n = 3–7. The relative stabilities of Au n Fe clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, second-order difference of energies, and HOMO–LUMO energy gaps. It is found that the Au 2Fe and Au 4Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state Au n Fe clusters, which are magnetic, indicate that the total magnetic moment of the clusters is mainly localized on the Fe atom and two magic clusters are larger in total magnetic moments than others.