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Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules

Maxime van den Bossche (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; N. M. Martin ; J. Gustafson ; C. Hakanoglu ; J. F. Weaver ; E. Lundgren ; Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK))
Journal of Chemical Physics (0021-9606). Vol. 141 (2014), 3,
[Artikel, refereegranskad vetenskaplig]

Density functional theory calculations are often used to interpret experimental shifts in core level binding energies. Calculations based on gradient-corrected (GC) exchange-correlation functionals are known to reproduce measured core level shifts (CLS) of isolated molecules and metal surfaces with reasonable accuracy. In the present study, we discuss a series of examples where the shifts calculated within a GC-functional significantly deviate from the experimental values, namely the CLS of C 1s in ethyl trifluoroacetate, Pd 3d in PdO and the O 1s shift for CO adsorbed on PdO(101). The deviations are traced to effects of the electronic self-interaction error with GC-functionals and substantially better agreements between calculated and measured CLS are obtained when a fraction of exact exchange is used in the exchange-correlation functional.

Nyckelord: TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELECTRON-SPECTROSCOPY, BASIS-SET, SPECTRA, SURFACE, PHOTOEMISSION, FUNCTIONALS, ADSORPTION, SYSTEMS



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Denna post skapades 2014-10-23. Senast ändrad 2014-10-23.
CPL Pubid: 204764

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)

Ämnesområden

Nanovetenskap och nanoteknik
Transport
Fysik

Chalmers infrastruktur

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