Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP
Pueyo Bellafont N, Vines F, Hieringer W, Illas F (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 38
Pages Range: 518-522
DOI: 10.1002/jcc.24704
Abstract
Here, we assess the accuracy of various approaches implemented in Vienna ab initio simulation package code to estimate core-level binding energy shifts (\textgreekDBEs) 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$i̊ghtarrow$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 \textgreekDBEs 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 \textgreekDSCF approaches using same functionals, and close to XPS experimental accuracy of 0.1 eV. The study supports the use of these procedures to assign \textgreekDBEs of molecular moieties on material surfaces of interest in surface science, nanotechnology, and heterogeneous catalysis.
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APA:
Pueyo Bellafont, N., Vines, F., Hieringer, W., & Illas, F. (2017). Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP. Journal of Computational Chemistry, 38, 518-522. https://doi.org/10.1002/jcc.24704
MLA:
Pueyo Bellafont, Noelia, et al. "Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP." Journal of Computational Chemistry 38 (2017): 518-522.
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