Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces

Here we explored the performance of Hartree-Fock (HF), Perdew-Burke-Ernzerhof (PBE), and Tao-Perdew-Staroverov-Scuseria (TPSS) functionals in predicting core level 1s Binding Energies (BEs) and BE shifts (ΔBEs) for a large set of 68 molecules containing a wide variety of functional groups for main g...

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Autores: Pueyo Bellafont, Noèlia, Viñes Solana, Francesc, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
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:2445/166167
Acceso en línea:https://hdl.handle.net/2445/166167
Access Level:acceso abierto
Palabra clave:Espectroscòpia de raigs X
Nanoestructures
X-ray spectroscopy
Nanostructures
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spelling Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfacesPueyo Bellafont, NoèliaViñes Solana, FrancescIllas i Riera, FrancescEspectroscòpia de raigs XNanoestructuresX-ray spectroscopyNanostructuresHere we explored the performance of Hartree-Fock (HF), Perdew-Burke-Ernzerhof (PBE), and Tao-Perdew-Staroverov-Scuseria (TPSS) functionals in predicting core level 1s Binding Energies (BEs) and BE shifts (ΔBEs) for a large set of 68 molecules containing a wide variety of functional groups for main group elements B→F and considering up to 185 core levels. A statistical analysis comparing with X-Ray Photoelectron Spectroscopy (XPS) experiments shows that BEs estimations are very accurate, TPSS exhibiting the best performance. Considering ΔBEs, the three methods yield very similar and excellent results, with mean absolute deviations of ~0.25 eV. When considering relativistic effects, BEs deviations drop approaching experimental values. So, the largest mean percentage deviation is of 0.25% only. Linear trends among experimental and estimated values have been found, gaining offsets with respect ideality. By adding relativistic effects to offsets, HF and TPSS methods underestimate experimental values by solely 0.11 and 0.05 eV, respectively, well within XPS chemical precision. TPSS is posed as an excellent choice for the characterization, by XPS, of molecules on metal solid substrates, given its suitability in describing metal substrates bonds and atomic and/or molecular orbitals.American Chemical Society2020202020162020info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersion8 p.application/pdfhttps://hdl.handle.net/2445/166167Articles 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)InglésVersió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.5b00998Journal of Chemical Theory and Computation, 2016, vol. 12, num. 1, p. 324-331https://doi.org/10.1021/acs.jctc.5b00998(c) American Chemical Society , 2016info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1661672026-05-29T05:05:01Z
dc.title.none.fl_str_mv Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
title Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
spellingShingle Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
Pueyo Bellafont, Noèlia
Espectroscòpia de raigs X
Nanoestructures
X-ray spectroscopy
Nanostructures
title_short Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
title_full Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
title_fullStr Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
title_full_unstemmed Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
title_sort Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces
dc.creator.none.fl_str_mv Pueyo Bellafont, Noèlia
Viñes Solana, Francesc
Illas i Riera, Francesc
author Pueyo Bellafont, Noèlia
author_facet Pueyo Bellafont, Noèlia
Viñes Solana, Francesc
Illas i Riera, Francesc
author_role author
author2 Viñes Solana, Francesc
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Espectroscòpia de raigs X
Nanoestructures
X-ray spectroscopy
Nanostructures
topic Espectroscòpia de raigs X
Nanoestructures
X-ray spectroscopy
Nanostructures
description Here we explored the performance of Hartree-Fock (HF), Perdew-Burke-Ernzerhof (PBE), and Tao-Perdew-Staroverov-Scuseria (TPSS) functionals in predicting core level 1s Binding Energies (BEs) and BE shifts (ΔBEs) for a large set of 68 molecules containing a wide variety of functional groups for main group elements B→F and considering up to 185 core levels. A statistical analysis comparing with X-Ray Photoelectron Spectroscopy (XPS) experiments shows that BEs estimations are very accurate, TPSS exhibiting the best performance. Considering ΔBEs, the three methods yield very similar and excellent results, with mean absolute deviations of ~0.25 eV. When considering relativistic effects, BEs deviations drop approaching experimental values. So, the largest mean percentage deviation is of 0.25% only. Linear trends among experimental and estimated values have been found, gaining offsets with respect ideality. By adding relativistic effects to offsets, HF and TPSS methods underestimate experimental values by solely 0.11 and 0.05 eV, respectively, well within XPS chemical precision. TPSS is posed as an excellent choice for the characterization, by XPS, of molecules on metal solid substrates, given its suitability in describing metal substrates bonds and atomic and/or molecular orbitals.
publishDate 2016
dc.date.none.fl_str_mv 2016
2020
2020
2020
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/2445/166167
url https://hdl.handle.net/2445/166167
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.5b00998
Journal of Chemical Theory and Computation, 2016, vol. 12, num. 1, p. 324-331
https://doi.org/10.1021/acs.jctc.5b00998
dc.rights.none.fl_str_mv (c) American Chemical Society , 2016
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2016
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 8 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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