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Electronic interactions between aromatic adsorbates and metal oxide substrates calculated from first principles
Department of Quantum Chemistry, Uppsala University, P.O. Box 518, SE-751 20 Uppsala, Sweden.
Department of Quantum Chemistry, Uppsala University, P.O. Box 518, SE-751 20 Uppsala, Sweden.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry .ORCID iD: 0000-0002-5341-2637
2002 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 364, no 5-6, 469-474 p.Article in journal (Refereed) Published
Abstract [en]

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 1¯ 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. © 2002 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
2002. Vol. 364, no 5-6, 469-474 p.
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Engineering and Technology
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URN: urn:nbn:se:liu:diva-46891DOI: 10.1016/S0009-2614(02)01370-2OAI: oai:DiVA.org:liu-46891DiVA: diva2:267787
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-13

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Ojamäe, Lars

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