کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425468 1395857 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A simple and accurate approach for calculating the vibration spectra of molecules on surfaces: Comparisons to high resolution electron energy loss data for ethylene on silicon
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A simple and accurate approach for calculating the vibration spectra of molecules on surfaces: Comparisons to high resolution electron energy loss data for ethylene on silicon
چکیده انگلیسی

Peak assignment is a complex but important task for analyzing the vibration spectra of surface-bound molecules. Here we describe a simple approach for calculating infrared and Raman spectra for surface-bound molecules using a cluster model approach with quantum capping potentials (QCPs). The utility of the approach is demonstrated by comparisons to the measured high resolution electron energy loss spectra for ethylene on clean silicon. By capping the silicon cluster with QCPs we computed spectra that agree very well with the HREEL spectrum, allowing us to easily assign the experimental peaks. QCPs are similar to effective core potentials, can be used with any ab initio technique and most computational chemistry packages, and their use requires no special expertise.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 16, 15 August 2006, Pages L209-L213
نویسندگان
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