Electronic Interactions at romatic-Metal Oxide Interfaces Calculated from First Principles
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457859
- author
- Persson, Petter LU ; Lunell, S. and Ojamäe, L.
- publishing date
- 2002
- 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}}, }