کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395984 | 1505735 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Atomic and electronic structure of free niobium nanoclusters: Simulation of the M4,5-XANES spectrum of Nb13+
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The atomic and electronic structure of free niobium nanoclusters has been studied on the basis of X-ray absorption near-edge structure (XANES) spectroscopy and density functional theory. M4,5-XANES spectra have been calculated for several structural models of the 13-atomic niobium cluster. The calculations have been done on the basis of both full multiple scattering theory within the muffin-tin approximation for a potential and full-potential finite difference method. The comparison of the experimental M4,5-edge XANES spectrum (Peredkov et al., J. Electron Spectros. Relat. Phenomena 184 (2011) 113-118) with the simulated X-ray absorption spectra of Nb13+ hints to a highly-symmetric icosahedral structure of the cluster. An internuclear distance of 2.2 ± 0.1 Ã
between neighboring “surface” atoms of the icosahedron and 2.09Â Ã
between the central “bulk” atom and “surface” atoms, respectively, has been found upon comparison of the experimental and theoretical XANES spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 195, August 2014, Pages 189-194
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 195, August 2014, Pages 189-194
نویسندگان
Antonina N. Kravtsova, Kirill A. Lomachenko, Alexander V. Soldatov, Jennifer Meyer, Gereon Niedner-Schatteburg, Sergey Peredkov, Wolfgang Eberhardt, Matthias Neeb,