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Description
| - Although the geometry of the methoxy intermediates on copper surfaces has been investigated in a number of experimental and also in several theoretical papers, the situation remains controversial for the (110) and (001) surface orientations. In the present study, we perform density-functional calculations for the Cu(111), (110) and (001) surfaces. The stress is laid upon the models and ideas proposed in the literature. At the (111) face, the fcc three-fold adsorption site is found to be slightly more favourable than the hcp one. At the (110) surface, we predict the methoxy to adsorb close to the short-bridge site in a tilted geometry. Metastable long-bridge positions are less stable by more than 0.3 eV. Since for coverages up to θ = 0.5 the interaction between the methoxy groups is weak, we see no reason for the presence of two different adsorbed methoxy forms unless the copper surface is reconstructed.
- Although the geometry of the methoxy intermediates on copper surfaces has been investigated in a number of experimental and also in several theoretical papers, the situation remains controversial for the (110) and (001) surface orientations. In the present study, we perform density-functional calculations for the Cu(111), (110) and (001) surfaces. The stress is laid upon the models and ideas proposed in the literature. At the (111) face, the fcc three-fold adsorption site is found to be slightly more favourable than the hcp one. At the (110) surface, we predict the methoxy to adsorb close to the short-bridge site in a tilted geometry. Metastable long-bridge positions are less stable by more than 0.3 eV. Since for coverages up to θ = 0.5 the interaction between the methoxy groups is weak, we see no reason for the presence of two different adsorbed methoxy forms unless the copper surface is reconstructed. (en)
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Title
| - Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces
- Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces (en)
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skos:prefLabel
| - Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces
- Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces (en)
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skos:notation
| - RIV/61388955:_____/10:00346608!RIV11-AV0-61388955
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/10:00346608
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Cu surfaces; methoxy group CH3O-; physical chemistry (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physics-Condensed Matter
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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