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| Description
| - Raman spectra of cubic nanocrystalline insertion hosts in Li-Ti-O system were measured for Li1.1Ti1.9O4-delta spinels and the corresponding delithiated titanium dioxide material. To interpret the measured data optimized geometries of cubic TiyOz and LixTiyOz were calculated using the DFT cluster approach for clusters containing up to 23 atoms. The calculated geometries were used to predict the density-of-states (DOS) diagrams and vibrational spectra of the corresponding structures upon harmonic approximation. While the DFT approach reproduces satisfactorily the main structural characteristics of TiyOz clusters, the agreement in the case of LixTiyOz clusters between calculated and real structures is less satisfactory due to the small cluster size. The band gap energies obtained from DOS diagrams represent overestimates of the actual experimental band gap energies measured on cubic Li-Ti-O oxides.
- Raman spectra of cubic nanocrystalline insertion hosts in Li-Ti-O system were measured for Li1.1Ti1.9O4-delta spinels and the corresponding delithiated titanium dioxide material. To interpret the measured data optimized geometries of cubic TiyOz and LixTiyOz were calculated using the DFT cluster approach for clusters containing up to 23 atoms. The calculated geometries were used to predict the density-of-states (DOS) diagrams and vibrational spectra of the corresponding structures upon harmonic approximation. While the DFT approach reproduces satisfactorily the main structural characteristics of TiyOz clusters, the agreement in the case of LixTiyOz clusters between calculated and real structures is less satisfactory due to the small cluster size. The band gap energies obtained from DOS diagrams represent overestimates of the actual experimental band gap energies measured on cubic Li-Ti-O oxides. (en)
- Byla měřena ramanova spektra nanokrystalických Li-Ti-O inzerčních materiálů pro spinely se strukturou Li1.1Ti1.9O4-.delta. a jejich odpovídající delithiované titaničité oxidy. Aby bylo možno interpretovat naměřená data byly počítány optimalizované geometrie pro kubický TiyOz a LixTiyOz. Struktury byly optimalizovány na základě DFT výpočetní metody do velikosti klastrů obsahujících až 23 atomů. Na základě vypočítaných geometrií byly navrženy DOS diagramy a vibrační spektra odpovídajících struktur až do harmonických aproximací. Charakteristické vibrace vypočtené DFT pro TiyOz jsou v dobré shodě s experimentem, pro LixTiyOz tomu tak není v důsledku malé velikosti klastrů. Hodnoty velikosti zakázaných pásů jsou nadhodnoceny, ale s rostoucí velikostí klastrů se přibližují naměřeným hodnotám. Spektra vypočtená na základě vibrační analýzy dobře vystihují základní charakteristické rysy naměřených ramanových spekter. (cs)
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| Title
| - Raman spectroscopy of nanocrystalline Li-Ti-O spinels and comparative DFT calculations on TiyOz and LixTiyOz clusters
- Ramanova spektroskopie Li-Ti-O spinelů ve srovnání s DFT kalkulací na TiyOz a LixTiyOz klastrech (cs)
- Raman spectroscopy of nanocrystalline Li-Ti-O spinels and comparative DFT calculations on TiyOz and LixTiyOz clusters (en)
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| skos:prefLabel
| - Raman spectroscopy of nanocrystalline Li-Ti-O spinels and comparative DFT calculations on TiyOz and LixTiyOz clusters
- Ramanova spektroskopie Li-Ti-O spinelů ve srovnání s DFT kalkulací na TiyOz a LixTiyOz klastrech (cs)
- Raman spectroscopy of nanocrystalline Li-Ti-O spinels and comparative DFT calculations on TiyOz and LixTiyOz clusters (en)
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| skos:notation
| - RIV/61388955:_____/07:00082873!RIV08-AV0-61388955
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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
| - P(1ET400400413), R, Z(AV0Z40400503)
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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:_____/07:00082873
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - Li-Ti-O spinels; nanostructures; Raman spectroscopy; DFT calculations; vibration analysis (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Collection of Czechoslovak Chemical Communications
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Záliš, Stanislav
- Jirkovský, Jakub
- Krtil, Petr
- Macounová, Kateřina
- Plieth, W.
- Dietz, H.
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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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