کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417667 | 1506928 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural and electronic properties of LuSin (n = 1-12) clusters: A density functional theory investigation
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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: Structural and electronic properties of LuSin (n = 1-12) clusters: A density functional theory investigation Structural and electronic properties of LuSin (n = 1-12) clusters: A density functional theory investigation](/preview/png/5417667.png)
چکیده انگلیسی
We have systematically studied the structural and electronic properties of LuSin clusters with density functional theory. Especially, we employ an genetic algorithm (GA) global search to generate more than 300 configurations and to ensure that the lowest-energy structures of LuSin clusters are reliable. We find that all the most stable structures of LuSin clusters can be considered as a substitution of Lu atom for a Si atom in the lowest-energy structures of pure Sin+1 clusters. The magic numbers of the different sized LuSin clusters appear atn = 5, 8. The HOMO-LUMO gaps (<1 eV for n = 1-12) suggest that Lu doping distinctly decreases the conduction band gap and increases metallic properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 148-155
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1â3, 15 February 2009, Pages 148-155
نویسندگان
Ting-Ting Cao, Li-Xia Zhao, Xiao-Juan Feng, Yong-Min Lei, You-Hua Luo,