Simulation of XPS C1s Spectra of Organic Monolayers by Quantum Chemical Methods

M. Giesbers, A.T.M. Marcelis, H. Zuilhof

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Abstract

Several simple methods are presented and evaluated to simulate the X-ray photoelectron spectra (XPS) of organic monolayers and polymeric layers by density functional theory (DFT) and second-order Møller–Plesset theory (MP2) in combination with a series of basis sets. The simulated carbon (C1s) XPS spectra as obtained via B3LYP/6-311G(d,p) or M11/6-311G(d,p) calculations are in good agreement (average mean error
Original languageEnglish
Pages (from-to)4782-4788
JournalLangmuir
Volume29
Issue number15
DOIs
Publication statusPublished - 2013

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Keywords

  • electron binding-energies
  • density-functional calculation
  • oxide-free silicon
  • approximation
  • chemistry
  • shifts
  • states

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