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Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources
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SYSNO ASEP 0343217 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources Author(s) Reshak, Ali H (UEK-B) Number of authors 1 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 8 (2009), s. 1635-1645Number of pages 11 s. Language eng - English Country US - United States Keywords transition-Metal dichalcogenides ; X-RAY - absorption ; optical-properties Subject RIV BO - Biophysics CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000263529600034 DOI 10.1021/jp810242w Annotation We report results of first-principles total-energy calculations of structural and optical properties of the TiS2 sin ale crystals intercalated with copper. Calculations have been performed using an all-electron, full potential, linearized, augmented, plane-wave method based on density functional theory using generalized gradient approximation for the exchange correlation energy functional. To complete the fundamental characteristics of these compounds, we have calculated and analyzed their linear optical susceptibilities. We demonstrate the efficiency of using a full potential on the band structure, density of states, and the optical properties. We compare our results of the intercalated Cu in different sites and concentrations with the host TiS2 compound to ascertain the effect of Cu intercalation on the electronic and optical properties. Workplace Global Change Research Institute Contact Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Year of Publishing 2011
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