Periodic INDO calculations of organic adsorbates on a TiO2 surface
1998; Wiley; Volume: 70; Issue: 4-5 Linguagem: Inglês
10.1002/(sici)1097-461x(1998)70
ISSN1097-461X
AutoresPetter Persson, Arvids Stashans, Robert Bergstr�m, Sten Lunell,
Tópico(s)Advanced Chemical Physics Studies
ResumoInternational Journal of Quantum ChemistryVolume 70, Issue 4-5 p. 1055-1066 Periodic INDO calculations of organic adsorbates on a TiO2 surface Petter Persson, Corresponding Author Petter Persson Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden Also at the University College of Gävle/Sandviken, Box 6052, S-800 06 Gävle, Sweden.Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorArvids Stashans, Arvids Stashans Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorRobert Bergström, Robert Bergström Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorSten Lunell, Sten Lunell Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this author Petter Persson, Corresponding Author Petter Persson Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden Also at the University College of Gävle/Sandviken, Box 6052, S-800 06 Gävle, Sweden.Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorArvids Stashans, Arvids Stashans Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorRobert Bergström, Robert Bergström Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorSten Lunell, Sten Lunell Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this author First published: 07 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5 3.0.CO;2-0Citations: 47 AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract A new parametrization for use in periodic semiempirical quantum-chemical INDO calculations is proposed. Parameter sets for C and N atoms are tested on a number of C- and N-containing molecules, giving reasonably good agreement with experimental data and/or ab initio results. The new parametrization is intended for studies of organic adsorbates on oxide surfaces using a periodic large unit cell (LUC) model. As an example, two possible adsorption geometries for bi-isonicotinic acid on a TiO2 rutile(110) surface were investigated, and structural effects involved in the adsorption are discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1055–1066, 1998 References 1 B. O'Regan and M. Grätzel, Nature, 353, 737 (1991). 2 T. A. Heimer, S. T. D'Arcangelis, F. Farzad, J. M. Stipkala, and G. J. Meyer, Inorg. Chem., 35, 5319 (1996). 3 H.-J. Freund, H. Kuhlenbeck, and V. Staemmler, Rep. Prog. 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