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Electronic Interactions at romatic-Metal Oxide Interfaces Calculated from First Principles

Persson, Petter LU ; Lunell, S. and Ojamäe, L. (2002) In Chemical Physics Letters 364(5-6). p.469-474
Abstract
The electronic structure of interfaces between aromatic adsorbates and metal oxide surfaces has been investigated using periodic hybrid ab initio Hartree–Fock-density functional theory calculations. Strong interfacial electronic coupling is observed for isonicotinic acid adsorbed on ZnO(1 0 0) and TiO2(1 1 0) surfaces. The results are in good agreement with experiments of ultrafast surface electron transfer processes for TiO2, and current experimental controversies regarding ZnO are clarified theoretically.
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
364
issue
5-6
pages
469 - 474
publisher
Elsevier
external identifiers
  • scopus:0037120903
ISSN
0009-2614
DOI
10.1016/S0009-2614(02)01370-2
language
English
LU publication?
no
id
25832e7f-fac6-4472-96de-fb20bb99c673 (old id 1457859)
date added to LUP
2009-08-27 17:33:08
date last changed
2017-09-03 04:32:01
@article{25832e7f-fac6-4472-96de-fb20bb99c673,
  abstract     = {The electronic structure of interfaces between aromatic adsorbates and metal oxide surfaces has been investigated using periodic hybrid ab initio Hartree–Fock-density functional theory calculations. Strong interfacial electronic coupling is observed for isonicotinic acid adsorbed on ZnO(1 0 0) and TiO2(1 1 0) surfaces. The results are in good agreement with experiments of ultrafast surface electron transfer processes for TiO2, and current experimental controversies regarding ZnO are clarified theoretically.},
  author       = {Persson, Petter and Lunell, S. and Ojamäe, L.},
  issn         = {0009-2614},
  language     = {eng},
  number       = {5-6},
  pages        = {469--474},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Electronic Interactions at romatic-Metal Oxide Interfaces Calculated from First Principles},
  url          = {http://dx.doi.org/10.1016/S0009-2614(02)01370-2},
  volume       = {364},
  year         = {2002},
}