کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418273 | 1506944 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study of electronic structure and geometry of anionic copper clusters Cun- (n = 11, 12, 13)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Based on both total energy calculations and comparison of experimental and calculated characteristics of photoelectron spectra (PHES), the structural assignment of Cu11-, Cu12- and Cu13- clusters has been made using DFT model with previously developed S2LYP functional. In case of Cu13- cluster our decisions were also based on similarity of the geometries of copper and sodium clusters. The calculated characteristics of PHES for all the assigned structures are in excellent agreement with the experimental ones. The assigned geometries of Cu11- and Cu12- have been compared with those of recently established structures of silver clusters, which turned out to be very similar. In the meantime, the structure of the most stable Cu13- cluster is significantly distorted in comparison with the structure of Na13- cluster.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 857, Issues 1â3, 30 May 2008, Pages 66-71
Journal: Journal of Molecular Structure: THEOCHEM - Volume 857, Issues 1â3, 30 May 2008, Pages 66-71
نویسندگان
Vitaly E. Matulis, Dennis M. Palagin, Aliaksei S. Mazheika, Oleg A. Ivashkevich,