Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules.
(2014) In Journal of Chemical Physics 141(3).- Abstract
- 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... (More)
- 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. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4581464
- author
- Van den Bossche, M ; Martin, Natalia LU ; Gustafson, Johan LU ; Hakanoglu, C ; Weaver, J F ; Lundgren, Edvin LU and Grönbeck, H
- organization
- publishing date
- 2014
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 141
- issue
- 3
- article number
- 034706
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- pmid:25053333
- wos:000340711300040
- scopus:84904618642
- pmid:25053333
- ISSN
- 0021-9606
- DOI
- 10.1063/1.4889919
- language
- English
- LU publication?
- yes
- id
- 920a6b47-e7bc-4637-a92e-d574dffa43be (old id 4581464)
- date added to LUP
- 2016-04-01 10:23:06
- date last changed
- 2022-04-04 17:34:29
@article{920a6b47-e7bc-4637-a92e-d574dffa43be,
abstract = {{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.}},
author = {{Van den Bossche, M and Martin, Natalia and Gustafson, Johan and Hakanoglu, C and Weaver, J F and Lundgren, Edvin and Grönbeck, H}},
issn = {{0021-9606}},
language = {{eng}},
number = {{3}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules.}},
url = {{https://lup.lub.lu.se/search/files/1801783/4645323.pdf}},
doi = {{10.1063/1.4889919}},
volume = {{141}},
year = {{2014}},
}