Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP

Here, we assess the accuracy of various approaches implemented in Vienna ab initio simulation package code to estimate core-level binding energy shifts (ΔBEs) using a projector augmented wave method to treat core electrons. The performance of the Perdew-Burke-Ernzerhof (PBE) and the Tao-Perdew-Staro...

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Detalles Bibliográficos
Autores: Pueyo Bellafont, Noèlia, Viñes Solana, Francesc, Hieringer, Wolfgang, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/113208
Acceso en línea:https://hdl.handle.net/2445/113208
Access Level:acceso abierto
Palabra clave:Teoria del funcional de densitat
Fotoemissió
Raigs X
Density functionals
Photoemission
X-rays
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spelling Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASPPueyo Bellafont, NoèliaViñes Solana, FrancescHieringer, WolfgangIllas i Riera, FrancescTeoria del funcional de densitatFotoemissióRaigs XDensity functionalsPhotoemissionX-raysHere, we assess the accuracy of various approaches implemented in Vienna ab initio simulation package code to estimate core-level binding energy shifts (ΔBEs) using a projector augmented wave method to treat core electrons. The performance of the Perdew-Burke-Ernzerhof (PBE) and the Tao-Perdew-Staroverov-Scuseria (TPSS) exchange-correlation density functionals is examined on a dataset of 68 molecules containing B→F atoms in diverse chemical environments, accounting for 185 different 1s core level binding energy shifts, for which both experimental gas-phase X-ray photoemission (XPS) data and accurate all electron ΔBEs are available. Four procedures to calculate core-level shifts are investigated. Janak-Slater transition state approach yields mean absolute errors of 0.37 (0.21) eV at PBE (TPSS) level, similar to highly accurate all electron ΔSCF approaches using same functionals, and close to XPS experimental accuracy of 0.1 eV. The study supports the use of these procedures to assign ΔBEs of molecular moieties on material surfaces of interest in surface science, nanotechnology, and heterogeneous catalysis.Wiley2017201820172017info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion5 p.application/pdfhttps://hdl.handle.net/2445/113208Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24704Versió postprint del document publicat a: https://doi.org/10.1002/jcc.24704Journal of Computational Chemistry, 2017, vol. 38, num. 8, p. 518-522https://doi.org/10.1002/jcc.24704info:eu-repo/grantAgreement/EC/H2020/676580(c) Wiley, 2017info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1132082026-05-29T05:05:01Z
dc.title.none.fl_str_mv Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
title Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
spellingShingle Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
Pueyo Bellafont, Noèlia
Teoria del funcional de densitat
Fotoemissió
Raigs X
Density functionals
Photoemission
X-rays
title_short Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
title_full Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
title_fullStr Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
title_full_unstemmed Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
title_sort Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
dc.creator.none.fl_str_mv Pueyo Bellafont, Noèlia
Viñes Solana, Francesc
Hieringer, Wolfgang
Illas i Riera, Francesc
author Pueyo Bellafont, Noèlia
author_facet Pueyo Bellafont, Noèlia
Viñes Solana, Francesc
Hieringer, Wolfgang
Illas i Riera, Francesc
author_role author
author2 Viñes Solana, Francesc
Hieringer, Wolfgang
Illas i Riera, Francesc
author2_role author
author
author
dc.subject.none.fl_str_mv Teoria del funcional de densitat
Fotoemissió
Raigs X
Density functionals
Photoemission
X-rays
topic Teoria del funcional de densitat
Fotoemissió
Raigs X
Density functionals
Photoemission
X-rays
description Here, we assess the accuracy of various approaches implemented in Vienna ab initio simulation package code to estimate core-level binding energy shifts (ΔBEs) using a projector augmented wave method to treat core electrons. The performance of the Perdew-Burke-Ernzerhof (PBE) and the Tao-Perdew-Staroverov-Scuseria (TPSS) exchange-correlation density functionals is examined on a dataset of 68 molecules containing B→F atoms in diverse chemical environments, accounting for 185 different 1s core level binding energy shifts, for which both experimental gas-phase X-ray photoemission (XPS) data and accurate all electron ΔBEs are available. Four procedures to calculate core-level shifts are investigated. Janak-Slater transition state approach yields mean absolute errors of 0.37 (0.21) eV at PBE (TPSS) level, similar to highly accurate all electron ΔSCF approaches using same functionals, and close to XPS experimental accuracy of 0.1 eV. The study supports the use of these procedures to assign ΔBEs of molecular moieties on material surfaces of interest in surface science, nanotechnology, and heterogeneous catalysis.
publishDate 2017
dc.date.none.fl_str_mv 2017
2017
2017
2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/113208
url https://hdl.handle.net/2445/113208
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24704
Versió postprint del document publicat a: https://doi.org/10.1002/jcc.24704
Journal of Computational Chemistry, 2017, vol. 38, num. 8, p. 518-522
https://doi.org/10.1002/jcc.24704
info:eu-repo/grantAgreement/EC/H2020/676580
dc.rights.none.fl_str_mv (c) Wiley, 2017
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Wiley, 2017
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 5 p.
application/pdf
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.811543

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