کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416933 1506921 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structures of small YnAlm clusters (n + m ⩽ 6): A DFT study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structures of small YnAlm clusters (n + m ⩽ 6): A DFT study
چکیده انگلیسی
We conducted DFT studies on the YnAlm binary clusters of size n + m ⩽ 6, to study electronic property variation, using the PBE1PBE method and Lanl2DZ as basis set. The ground-state geometries of yttrium (n ⩾ 4) prefer 3D geometry and Al (m ⩽ 5) desires planar geometry. Yttrium clusters were stabilized by the addition of one or two aluminum atoms. The shape and geometry of the clusters has a profound influence on their band gap and stability. With an increase in the Al composition, segregation was found to occur in the bimetallic systems with the geometry and shape depending on the aluminum composition. The bimetallic clusters have higher electron affinity and stability.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1–3, 30 May 2009, Pages 72-78
نویسندگان
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