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- W2884085280 abstract "Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy (STM/AFM), we analyze the interaction of polarons with CO molecules adsorbed on the rutile TiO$_2$(110) surface. Adsorbed CO shows attractive coupling with polarons in the surface layer, and repulsive interaction with polarons in the subsurface layer. As a result, CO adsorption depends on the reduction state of the sample. For slightly reduced surfaces, many adsorption configurations with comparable adsorption energies exist and polarons reside in the subsurface layer. At strongly reduced surfaces, two adsorption configurations dominante: either inside an oxygen vacancy, or at surface Ti$_{5c}$ sites, coupled with a surface polaron." @default.
- W2884085280 created "2018-08-03" @default.
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- W2884085280 date "2019-01-09" @default.
- W2884085280 modified "2023-10-14" @default.
- W2884085280 title "Interplay between Adsorbates and Polarons: CO on Rutile <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi>TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mo stretchy=false>(</mml:mo><mml:mn>110</mml:mn><mml:mo stretchy=false>)</mml:mo></mml:mrow></mml:math>" @default.
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- W2884085280 doi "https://doi.org/10.1103/physrevlett.122.016805" @default.
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