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Title: Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP
Author: Pueyo Bellafont, Noèlia
Viñes Solana, Francesc
Hieringer, Wolfgang
Illas i Riera, Francesc
Keywords: Teoria del funcional de densitat
Raigs X
Density functionals
Issue Date: 29-Jan-2017
Publisher: Wiley
Abstract: 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.
Note: Versió postprint del document publicat a:
It is part of: Journal of Computational Chemistry, 2017, vol. 38, num. 8, p. 518-522
ISSN: 0192-8651
Appears in Collections:Publicacions de projectes de recerca finançats per la UE
Articles publicats en revistes (Ciència dels Materials i Química Física)

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