کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814327 | 1525248 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of small AunY2 (n=1-4) clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The geometries of the lowest-lying isomers of AunY2 (n=1-4) clusters are determined systematically via the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. Several low-lying isomers were determined, and many of them in electronic configurations with a high-spin multiplicity. The gold-yttrium interaction is strong enough to modify the known growth pattern of bare gold clusters. The stability trend of Y-doped Aun clusters is compared to that of pure Aun clusters. The results show that the inclusion of two Y atoms in the clusters improves the cluster stability, and indicate higher stability as the structures grow in size. The present calculations are useful to understand the enhanced catalytic activity and selectivity gained by using yttrium-doped gold catalyst.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 403, Issues 21â22, 30 November 2008, Pages 4033-4037
Journal: Physica B: Condensed Matter - Volume 403, Issues 21â22, 30 November 2008, Pages 4033-4037
نویسندگان
Guo Jian-Jun, Yang Ji-Xian, Die Dong,