کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376150 1504316 2007 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Absorption spectra and electronic structures of AumAgn (m + n = 8) clusters
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Absorption spectra and electronic structures of AumAgn (m + n = 8) clusters
چکیده انگلیسی
The electronic structures and absorption spectra of AumAgn (m + n = 8) clusters have been investigated using time-dependent density functional response theory. We have discovered that the vertical ionization potentials, highest occupied molecular orbital level, lowest unoccupied molecular orbital level and binding energies of the most stable binary AumAgn are intermediate between those of Ag8 and Au8 clusters. The analysis of the low-energy absorption spectra shows that the dominant excitation energies and the corresponding oscillator strengths exhibit an obvious odd-even oscillation with the variation of the number of Au atoms. The odd-even oscillation character indicates that the optical properties of AumAgn can be tuned by changing the stoichiometries. The excitation of electrons to exterior atoms plays a key role in optical responses of AumAgn clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 342, Issues 1–3, 6 December 2007, Pages 267-274
نویسندگان
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