The structure of a stoichiometric TiO2 nanophase on Pt(111)

被引:35
作者
Zhang, Yongfan
Giordano, Livia
Pacchioni, Gianfranco
Vittadini, Andrea
Sedona, Francesco
Finetti, Paola
Granozzi, Gaetano
机构
[1] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
[2] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy
[3] Univ Padua, CNR, ISTM, I-35131 Padua, Italy
[4] Univ Padua, CNR, INFM, Unit Ric, I-35131 Padua, Italy
关键词
titanium oxide; Pt(111) surface; ultrathin films; density functional calculations;
D O I
10.1016/j.susc.2007.06.039
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structure of a rectangular TiO2 nanophase grown epitaxially on a Pt(111) substrate has been investigated by a combined experimental-theoretical approach. It is found that such nanophase is stoichiometric, incommensurate to the substrate and has the structure of a lepidocrocite layer. The film is weakly bound to the metal surface via the O atoms of the oxide layer and consequently it does not have a fully wetting behavior. Two almost iso-energetic structures have been found based on first principles DFT calculations, one characterized by a short and one by a long interface distance, this latter being energetically slightly preferred. However, when the strain due to lattice mismatch is accommodated on the Pt(111) substrate instead of the TiO2 film, only the long interface structure is found. The analysis of measured and computed valence band spectra and STM images supports the long interface, weakly interacting model. (C) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码:3488 / 3496
页数:9
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