کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5150300 | 1498233 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational investigation on the structures and electronic properties of the nanosized rhenium clusters
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Ren (n = 2-16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Ren (n = 2-16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Ren clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Ren (n = 6-16) display an oscillatory feature at large-sized Ren clusters. From the calculated magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 310, 1 November 2017, Pages 24-29
Journal: Solid State Ionics - Volume 310, 1 November 2017, Pages 24-29
نویسندگان
Run-Ning Zhao, Rui Chen, Yan-Hong Yuan, Ju-Guang Han, Yuhua Duan,