Electronic interactions between aromatic adsorbates and metal oxide substrates calculated from first principles
2002 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 364, no 5-6, 469-474 p.Article in journal (Refereed) Published
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.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-46891DOI: 10.1016/S0009-2614(02)01370-2OAI: oai:DiVA.org:liu-46891DiVA: diva2:267787