کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418162 1506947 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Absorption spectra and frequency-dependent polarizabilities of small silicon clusters: A density functional study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Absorption spectra and frequency-dependent polarizabilities of small silicon clusters: A density functional study
چکیده انگلیسی
The absorption spectra and frequency-dependent polarizabilities of Sin (n = 3-10) clusters have been calculated using time-dependent density functional theory (TDDFT) with 6-311+G∗ basis set and frequency-dependent coupled perturbed Hartree-Fock (CPHF) method within DFT/6-311+G∗ level, respectively. Four hybrid functionals (B3LYP, B3P86, B3PW91 and BHandHLYP) have been used to calculate the dynamic polarizabilities. With the input photon energy (Einp) ranging from 0.0 to 1.1 eV, several behaviors of the static polarizabilities hold for the dynamic values. The polarizabilities of all considered clusters exhibit the obvious anisotropic behavior and the near-resonance of Einp enhances the anisotropic behavior. The electronic origin of resonant polarizabilities of Si3 and Si4 clusters has been investigated using sum-over-states (SOS) method. The electronic transitions of π → σ and σ → n make a significant contribution to the dynamic polarizabilities of Si3 and Si4 cluster at Einp = 1.612 and 1.488 eV, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 854, Issues 1–3, 15 April 2008, Pages 63-69
نویسندگان
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