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

Download
  1. Get@NRC: 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 (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1016/j.susc.2006.05.057
AuthorSearch for: ; Search for: ; Search for:
TypeArticle
Journal titleSurface Science
Volume600
Issue16
PagesL209L213; # of pages: 5
SubjectAb initio quantum chemical methods and calculations; alkenes; chemisorption; density functional calculations; electron energy loss spectroscopy (EELS); silicon; surface waves - plasmons
AbstractPeak 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; National Institute for Nanotechnology
Peer reviewedYes
NRC number200
NPARC number12328589
Export citationExport as RIS
Report a correctionReport a correction
Record identifierfd6a1597-6683-49b4-8035-7be3317c45dc
Record created2009-09-10
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)