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Volume 114, 1999
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First principles simulations of titanium oxide clusters and surfaces

Abstract

Electronic and structural properties of TiO2 species of various sizes, charges and stoichiometries, ranging from TinOmx clusters (n=1–3, m-n=0, 1, x=-1, 0, +1) to bulk rutile and its (110) surface, have been obtained by total energy calculation based on the density functional theory (DFT), in the local density and local spin density approximations (LSDA), and complemented by a Bader-type analysis of the total electronic density. Attention has been focused on the electron distribution to better understand how the ionocovalent character of the Ti–O bonding and the screening properties vary as a function of the size of the system, the atomic coordination and the surface orientation.

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Article type: Paper
DOI: 10.1039/A903066B
Citation: Faraday Discuss., 1999,114, 285-304
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    First principles simulations of titanium oxide clusters and surfaces

    T. Albaret, F. Finocchi and C. Noguera, Faraday Discuss., 1999, 114, 285
    DOI: 10.1039/A903066B

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