کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1237440 968893 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical surface-enhanced Raman spectra study of substituted benzenes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Theoretical surface-enhanced Raman spectra study of substituted benzenes
چکیده انگلیسی
This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and potential energy distribution matrices and used to identify, according the SERS selection rules, the orientation of the optimized molecules on the metallic surface. Calculated band enhancements are in good agreement with experimental observations. The optimized geometry parameters of the molecule-Ag system, changes of HOMO-LUMO energies are discussed to give insight in the different SERS mechanisms for both molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 71, Issue 3, 1 December 2008, Pages 1049-1055
نویسندگان
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