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| Description
| - Struktura a elektronické vlastnosti výchozích a lithiem interkalovaných fenylem terminovaných dimerů anilinu byly studovány fotoelektronovou spektroskopií a kvantovými výpočty. Bylo zjištěno, že elektronová struktura redukované a oxidované formy je jen slabě ovlivněna izovmerií. Po interkalaci byl pozorován významný přenos náboje z Li, který byl lokalizován na N atomy, přičemž jsou energeticky favorizovány konfigurace, kdy jsou oba N atomky dimeru vázány s Li. Konverze N skupin je různá pro obě formy dimerů anilinu a není kompletní ani při vysokých hladinách interkalace, což naznačuje významnou roli solid-state efektů při vzniku takových látek. (cs)
- Structural and electronic properties of pristine and lithium-intercalated, phenyl-capped aniline dimers as a model for the lithium-polyaniline system have been studied by photoelectron spectroscopy and quantum chemical calculations. It was found that the electronic structure of reduced and oxidized forms of oligoanilines is only weakly affected by isomerism. Upon intercalation, charge transfer from the Li-atoms is remarkable and highly localized at N-atomic sites, where configurations are energetically favored in which both N atoms of the dimers are bound to Li atoms. Conversion of nitrogen sites is different for the two forms of aniline dimers and incomplete up to high intercalation levels, indicating a pronounced role of solid-state effects in the formation of such compounds.
- Structural and electronic properties of pristine and lithium-intercalated, phenyl-capped aniline dimers as a model for the lithium-polyaniline system have been studied by photoelectron spectroscopy and quantum chemical calculations. It was found that the electronic structure of reduced and oxidized forms of oligoanilines is only weakly affected by isomerism. Upon intercalation, charge transfer from the Li-atoms is remarkable and highly localized at N-atomic sites, where configurations are energetically favored in which both N atoms of the dimers are bound to Li atoms. Conversion of nitrogen sites is different for the two forms of aniline dimers and incomplete up to high intercalation levels, indicating a pronounced role of solid-state effects in the formation of such compounds. (en)
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| Title
| - Lithium intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum chemical calculations
- Lithium intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum chemical calculations (en)
- Interkalace lithia do dimerů anilinu: Studie pomocí fotoelektronové spektroskopie a kvantově-mechanických výpočtů (cs)
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| skos:prefLabel
| - Lithium intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum chemical calculations
- Lithium intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum chemical calculations (en)
- Interkalace lithia do dimerů anilinu: Studie pomocí fotoelektronové spektroskopie a kvantově-mechanických výpočtů (cs)
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| skos:notation
| - RIV/70883521:28110/06:63504637!RIV07-MSM-28110___
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| http://linked.open.../vavai/riv/strany
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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/70883521:28110/06:63504637
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - electronic-structure; carbon nanostructures; aromatic-hydrocarbons; model molecules; charge-transfer; polyaniline; oligomers; emeraldine; interfaces; compound (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry B
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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
| - Kuřitka, Ivo
- Giorgia, Brancolini
- Negri, Fabrizia
- Reiner, Friedlein
- Salaneck, William
- Suess, Christian
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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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| http://localhost/t...ganizacniJednotka
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