Alkali-metal–to–substrate charge transfer in<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>(100)<i>c</i>(2×2)K

Prabhakaran, K.; Purdie, D.; Casanova, R.; Muryn, Christopher A.; Hardman, P.J.; Wincott, P.L.; Thornton, G.

doi:10.1103/physrevb.45.6969

Cited by 83 publications

(44 citation statements)

References 23 publications

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“…The degree of charge transfer to Ti (3) is in agreement with the experimental estimate of 0.25͉e͉. 26 The charge on other ions differs from that of the clean surface by no more than 0.02͉e͉. The Mulliken analysis of the spin density reveals that the induced spin polarization is localized on the Ti (3) ion which has a magnetic moment of 1.0 b .…”

Section: Resultssupporting

confidence: 75%

“…The localization of the charge and the resultant distortion of the lattice are consistent with recent proposals concerning the existence of a self-trapped small polaron in this system. 26 We would expect to see similar polaronic behavior in other cases where Ti 3ϩ ions are formed. …”

Section: Discussionmentioning

confidence: 92%

“…22 This is confirmed by surface x-ray absorption fine structure ͑SEXAFS͒ studies which also probe the local geometry of the adsorption site. 26 The electronic structure of the surface has been studied using photoelectron spectroscopy 23 which revealed the existence of a K induced ''band gap'' state with Ti 3d character about 3 eV above the valence band maximum ͑VBM͒. Similar states have been reported for K-adsorption on the TiO 2 ͑110͒ surface.…”

Section: Introductionmentioning

confidence: 81%

“…The predicted K-O (1/2) bond length of 2.63 Å is in excellent agreement with the value of 2.62 Å found in recent SEX-AFS experiments. 26 The angle of the inclination of the O (1) -K-O (2) plane to the surface normal is calculated to be 62°compared to the range of 33°-50°measured by SEXAFS. 26 This represents a reasonable level of agreement particularly as bond angles are rather difficult to extract from SEXAFS studies.…”

Section: Resultsmentioning

confidence: 99%

“…1, [22][23][24][25][26][27][28] Low energy electron diffraction ͑LEED͒ data indicate that K adsorption on the ͑100͒ surface at half-monolayer coverage results in an ordered c(2ϫ2) geometry. 22 This is confirmed by surface x-ray absorption fine structure ͑SEXAFS͒ studies which also probe the local geometry of the adsorption site.…”

Section: Introductionmentioning

confidence: 99%

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First-principles study of potassium adsorption onTiO2surfaces

1999

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We present an ab initio study of alkali metal adsorption on metal oxide surfaces. We have investigated the changes that occur to the structure and electronic properties of the rutile TiO 2 ͑100͒ surface when a 1 2 monolayer of potassium atoms is adsorbed. The K atoms are reduced to K ϩ ions as charge transfer occurs from the K 3s orbital to localized Ti 3d orbitals at the surface of the substrate. The occupied Ti 3d states lie about 1 eV above the O 2 p valence band maximum in agreement with recent photoemission studies. The Ti 3d states are spin polarized and are similar to those found at oxygen deficient TiO 2 surfaces. The geometric structure also undergoes significant relaxation as the lattice is polarized around the reduced Ti sites. The calculated surface structure is in excellent agreement with x-ray adsorption data. ͓S0163-1829͑99͒04224-1͔

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Section: Resultssupporting

confidence: 75%

Section: Discussionmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 81%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First-principles study of potassium adsorption onTiO2surfaces

1999

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First principles study of Na adsorption on TiO2 (110) surface

San-Miguel

Calzado

Sanz

1998

Int. J. Quant. Chem.

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The activation of the 110 TiO rutile surface by deposition of alkali 2 metal atoms has been the subject of some recent experimental studies. These results indicate a reduction of the surface when sodium atoms are deposited on it. In the present work, this process has been studied by means of ab initio embedded cluster calculations combined with molecular dynamics simulations. Several surface sites have been considered and our calculations show that reduction occurs selectively on fivefold coordinated titanium atoms. Geometry optimization of a representative Na-surface clusters leads to a structure in which the Na atom is symmetrically coordinated to three Ž . oxygen atoms two protruded and one basal in excellent agreement with models proposed from experimental data. A mechanism for the adsorption process in which a long-distance electron transfer from atomic Na toward a fivefold coordinated surface titanium atom followed by physisorption of the Na q cation on the surface is proposed.

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Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)

Bredow

1999

Int. J. Quant. Chem.

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the adsorption process is discussed in terms of electronic structure and energetics.Comparison of available experimental data and previous theoretical studies with the present results show that medium-sized model clusters give a reasonable description of the adsorption process, independent of the embedding method. For very small models, even the qualitative picture of the K-TiO interaction changes when different embedding 2 techniques are used. These results can be generalized to develop rules for designing cluster models for metal adsorption on rutile surfaces.

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Alkali-metal–to–substrate charge transfer inTiO2(100)c(2×2)K

Cited by 83 publications

References 23 publications

First-principles study of potassium adsorption onTiO2surfaces

First-principles study of potassium adsorption onTiO2surfaces

First principles study of Na adsorption on TiO2 (110) surface

Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)

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