کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575611 | 1389409 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional based calculations for Fen (n⩽32)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We investigate magnetic and structural properties of iron clusters up to Fe32, well extending into the size range accessible by experiment. A density-functional based tight-binding scheme fully incorporating the effects of spin polarisation and charge transfer in a self-consistent manner has been used. The potential hypersurfaces have been scanned by an unconstrained search using a genetic algorithm. Results for smaller clusters up to Fe17 are validated against more sophisticated density functional theory calculations. Our magnetic moment data show a strong change around Fe13 being unique in this size range. For the larger cluster sizes a smooth decrease of the clusters average spin magnetic moments is found in good agreement with experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 309, Issue 1, 21 February 2005, Pages 23-31
Journal: Chemical Physics - Volume 309, Issue 1, 21 February 2005, Pages 23-31
نویسندگان
Christof Köhler, Gotthard Seifert, Thomas Frauenheim,