Electronic structure of ultrathin Fe films on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>(110) studied with soft-x-ray photoelectron spectroscopy and resonant photoemission

Diebold, Ulrike; Tao, H.-S.; Shinn, Neal D.; Madey, Theodore E.

doi:10.1103/physrevb.50.14474

Cited by 58 publications

(37 citation statements)

References 29 publications

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“…An adsorption of an electron donor species may reduce it, leading to the oxidation degree ?III. There are experimental investigations of the interface between firstrow transition metal atoms and TiO 2 (110) [19][20][21][22][23][24][25][26][27]. These studies indeed indicate the possibility of a charge transfer from the metal to the Ti cations in agreement with theoretical results [28,29].…”

Section: Introductionmentioning

confidence: 53%

First-row transition metal atoms adsorption on rutile TiO2(110) surface

et al. 2012

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We performed periodic DFT calculations for adsorption of metal atoms on a perfect rutile TiO 2 (110) surface (at low coverage, h = 1/3) to investigate the interaction of an individual metal atom with TiO 2 and to compare it with a study previously done on MgO(100). We considered partial period of Mendeleev's table from K to Zn. The overall evolution of the adsorption energies shows two maxima as for MgO (100). Two main differences, however, exist: the adsorption energy is much stronger and the first maximum is enhanced relative to the second one. This is attributed to the reducibility of the surface titanium cation. When the adsorbed metal is electropositive, it is oxidized under adsorption transferring electrons to titanium cations. We present the effect of introducing a Hubbard term to the gradient-corrected approximation band-structure Hamiltonian (GGA ? U). The introduction of a reasonable Hubbard correction preserves the trends and allows localizing the electron of the reduction on Ti atoms in the near surface region. Finally, our results conclude that for heavier M atoms of the period, insertion is energetically favored relative to adsorption.

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Section: Introductionmentioning

confidence: 53%

First-row transition metal atoms adsorption on rutile TiO2(110) surface

et al. 2012

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“…Strong interactions at the interface between metals and oxides resulting in discrete interface states have been observed for Fe/TiO 2 [4,5] and Cr/ZnO. [7] In general, the deposited metal is oxidized and coordinated with oxygen to form an oxide while the metal ion of the substrate is reduced.…”

Section: Interface Formationmentioning

confidence: 95%

Study of formation and thermal stability of the Fe/ZnO(000‐1) interface

Demund¹,

Wett²,

Szargan³

2008

Surface & Interface Analysis

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Formation and thermal stability of the Fe/ZnO(000-1) interface have been studied by means of X-ray photoelectron spectroscopy and low energy electron diffraction. The results indicated a pseudo 2D growth mode for iron on ZnO. In addition, it could be shown that under ultra high vacuum conditions deposited Fe 0 on a ZnO(000-1) single crystal was partially oxidized by a small fraction of residual -OH-groups and ZnO to FeO. A strong temperature dependence of the interface reactivity was found upon annealing at temperatures up to 600• C. Starting from 200• C iron was first oxidized to bivalent iron oxide. After complete oxidation of Fe 0 to Fe 2+ at 375• C, Fe 2+ reacted to Fe 3+ . Above temperatures of 500 • C the deposited metallic iron was completely oxidized to trivalent iron. Further experiments with FeO on ZnO showed the oxidation state and the oxide film thickness of the deposited iron to be mainly dependent on the annealing temperature.

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“…When Fe was doped into TiO 2 , Fe 3d bands appeared at the top of the VB of TiO 2 . The X-ray photoelectron spectroscopy from valence band were performed to prove above calculations [50,51]. As shown in Fig.…”

Section: Dft Calculationsmentioning

confidence: 99%