کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591789 | 1507018 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Embryonic forms of nickel: a molecular-dynamics computer simulation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
An empirical many body potential energy function (PEF), incorporating two- plus three-body atomistic potential derived by fitting experimental data pertaining to bulk nickel, has been applied to study the structural stability and energetics of nickel microclusters containing 3-13 atoms, a growth towards the first fcc shell. A constant temperature molecular-dynamics (MD) technique is employed in the simulation. It is found that the energetically most stable structures of nickel microclusters are in three-dimensional distorted compact forms close to symmetric geometries. The theoretical predictions are compared to the available theoretical and experimental literature data for binding energies, bond lengths, and the most stable microcluster geometry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 716, Issues 1â3, 7 March 2005, Pages 165-174
Journal: Journal of Molecular Structure: THEOCHEM - Volume 716, Issues 1â3, 7 March 2005, Pages 165-174
نویسندگان
Z. El-Bayyari,