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author:

Zhang, Yongfan (Zhang, Yongfan.) [1] (Scholars:章永凡) | Giordano, Livia (Giordano, Livia.) [2] | Pacchioni, Gianfranco (Pacchioni, Gianfranco.) [3]

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EI Scopus SCIE

Abstract:

Titanium oxide films of various composition grown on a Mo(112) metal substrate have been investigated with the help of first principles density functional theory plane wave calculations using the PW91 functional. We show that at the experimental pressure and temperature conditions used to grow the films a structure with composition TiO3 is preferred. This conclusion is based on the thermodynamic analysis of the film stability as a function of the oxygen partial pressure and is corroborated by the comparison of computed and measured properties like scanning tunneling microscopy images, vibrational modes, and core level binding energies. The electronic properties of the films are discussed in terms of density of states, charge-transfer at metal/oxide interfaces, and work function changes.

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Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

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    [Pacchioni, Gianfranco]Univ Milano Bicocca, Dipartimento Sci Mat, Via Cozzi 53, I-20125 Milan, Italy

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Source :

JOURNAL OF PHYSICAL CHEMISTRY C

ISSN: 1932-7447

Year: 2007

Issue: 20

Volume: 111

Page: 7437-7445

3 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

Cited Count:

WoS CC Cited Count: 14

SCOPUS Cited Count: 15

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 8

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