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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
; and
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
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
25832e7f-fac6-4472-96de-fb20bb99c673 (old id 1457859)
date added to LUP
2016-04-01 15:59:51
date last changed
2022-01-28 08:33:28
@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}},
  doi          = {{10.1016/S0009-2614(02)01370-2}},
  volume       = {{364}},
  year         = {{2002}},
}