Cluster embedding of ionic systems: Point charges and extended ions

The Journal of Chemical Physics
Paul S BagusKevin M Rosso

Abstract

The embedding of cluster models of oxides with point charges and with extensions of the embedding which take into account the spatial extent of the cations is examined with an emphasis on the consequences of this embedding for the relative ionization and excitation energies that are measured in core-level spectroscopies. It is found that the dependence of the electronic structure of the oxides and the relative energies of different levels depend only weakly on the embedding and that relatively simple embeddings may be sufficient to provide an adequate model for determining core-level spectra. This is different from absolute values of the ionizations which, as expected, depend strongly on the details of the extended crystal; however, relative values of binding energies, as measured in photoemission, are of greater interest than the absolute values.

References

Aug 15, 1987·Physical Review. B, Condensed Matter·J Q Broughton, P S Bagus
Mar 31, 2000·Micron : the International Research and Review Journal for Microscopy·S L DudarevD T Goddard
Sep 4, 2008·Physical Chemistry Chemical Physics : PCCP·André Severo Pereira GomesLucas Visscher
Sep 13, 2014·Physical Chemistry Chemical Physics : PCCP·Connie J NelinHans-Joachim Freund
Mar 24, 2017·The Journal of Chemical Physics·Paul S BagusEugene S Ilton
Apr 10, 2017·The Journal of Chemical Physics·Paul S BagusEugene S Ilton
Jul 7, 2017·Nature Communications·T VitovaH Geckeis
Dec 17, 2017·The Journal of Chemical Physics·Paul S BagusKevin M Rosso
Jan 27, 2018·Physical Chemistry Chemical Physics : PCCP·Paul S BagusKevin M Rosso
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar

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Citations

Nov 22, 2020·The Journal of Chemical Physics·Paul S BagusKevin M Rosso
Mar 10, 2021·The Journal of Chemical Physics·Paul S BagusKevin M Rosso

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