کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5393516 1505577 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The density functional studies of the doped gold cages Au17M (M = Cu, Ag, Li, Na, K)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The density functional studies of the doped gold cages Au17M (M = Cu, Ag, Li, Na, K)
چکیده انگلیسی
It is found that the smaller atoms, such Cu, Ag, Li, and Na can be stably encapsulated in the Au17 cage, while the addition of the larger K atom prefers to locate in the outside of the cage. All the structures with M(M = Cu, Ag, Li, and Na) at the different off-center sites and K at all the outside the cage sites have almost the same energies, therefore, the internal site are almost the isoenergetic for the doped M(M = Cu, Ag, Li, and Na), while the outside site are almost the isoenergetic for the doped K.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1049, 1 December 2014, Pages 62-66
نویسندگان
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