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

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

doi:10.1021/la400445s

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

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

Research output: Contribution to journal › Article › Academic › peer-review

106 Citations (Scopus)

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 language	English
Pages (from-to)	4782-4788
Journal	Langmuir
Volume	29
Issue number	15
DOIs	https://doi.org/10.1021/la400445s
Publication status	Published - 2013

Keywords

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

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10.1021/la400445s

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title = "Simulation of XPS C1s Spectra of Organic Monolayers by Quantum Chemical Methods",

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 M{\o}ller–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",

keywords = "electron binding-energies, density-functional calculation, oxide-free silicon, approximation, chemistry, shifts, states",

author = "M. Giesbers and A.T.M. Marcelis and H. Zuilhof",

year = "2013",

doi = "10.1021/la400445s",

language = "English",

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journal = "Langmuir",

issn = "0743-7463",

publisher = "American Chemical Society",

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T1 - Simulation of XPS C1s Spectra of Organic Monolayers by Quantum Chemical Methods

AU - Giesbers, M.

AU - Marcelis, A.T.M.

AU - Zuilhof, H.

PY - 2013

Y1 - 2013

N2 - 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

AB - 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

KW - electron binding-energies

KW - density-functional calculation

KW - oxide-free silicon

KW - approximation

KW - chemistry

KW - shifts

KW - states

U2 - 10.1021/la400445s

DO - 10.1021/la400445s

M3 - Article

SN - 0743-7463

VL - 29

SP - 4782

EP - 4788

JO - Langmuir

JF - Langmuir

IS - 15

ER -

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

Abstract

Keywords

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