کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376148 | 1504316 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The growth behaviors of the Zn-doped different sized germanium clusters: A density functional investigation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Growth behaviors of the Zinc doped germanium clusters are systematically investigated by using density functional method. The growth-patterns, relative stabilities, charge-transfers, highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps and polarities of these clusters are discussed in detail. The threshold size of the Zn-encapsulated germanium clusters emerges as n = 10 while the icosahedral ZnGe12 cluster has stronger relative stability as compared to other sized clusters, which differs from the first-row unfilled d orbitals transition metal doped germanium clusters. The calculated fragmentation energies manifest that the magic numbers of relative stabilities for the Zn-doped germanium clusters are 5, 9, and 12. Natural population analyses show that charges transfer from the Zn to the germanium framework. It is worth pointing out that the HOMO-LUMO gap of the icosahedral ZnGe12 is remarkably large (3.159 eV) in comparison with other sized caged ZnGen (n = 1-11, 13) clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 342, Issues 1â3, 6 December 2007, Pages 253-259
Journal: Chemical Physics - Volume 342, Issues 1â3, 6 December 2007, Pages 253-259
نویسندگان
Jin Wang, Ju-Guang Han,