کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5396865 1392310 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method
چکیده انگلیسی
The energy levels of valence bands (VB) of the BiSBr and BiSeBr crystals have been calculated for investigation of the photoelectron emission spectra of BiSBr, BiSeBr and BiSI crystals. The molecular model of this crystal has been used for the calculation of VB by the Density Functional Theory (DFT) method. The molecular cluster, consisting of 20 molecules of BiSBr, BiSeBr, has been used for calculations of averaged total density of states, including atom vibrations. The spectra of the averaged total density of states from VB of BiSBr and BiSeBr clusters have been compared with the experimental photoelectron emission spectra from VB of BiSI crystals. The results clarify that the atomic vibrations in A5B6C7 type crystals with chain structure create a smoother appearance of the averaged total density of state spectrum and the experimental X-ray photoemission spectra (XPS).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 162, Issue 1, January 2008, Pages 13-18
نویسندگان
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