کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416930 | 1506921 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principle study of AunFe (n = 1-7) clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principle study of AunFe (n = 1-7) clusters First-principle study of AunFe (n = 1-7) clusters](/preview/png/5416930.png)
چکیده انگلیسی
The geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, AunFe (n = 1-7), have been investigated using density functional method B3LYP and LanL2DZ basis set. Many low-lying isomers of the AunFe clusters are obtained along with their electronic states. The results show that the ground-state AunFe isomers possess a linear structure for n = 1-2 and a planar structure for n = 3-7. The relative stabilities of AunFe 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 Au2Fe and Au4Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state AunFe 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1â3, 30 May 2009, Pages 54-58
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1â3, 30 May 2009, Pages 54-58
نویسندگان
Die Dong, Kuang Xiao-Yu, Guo Jian-Jun, Zheng Ben-Xia,