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2014 | 126 | 1 | 270-271
Article title

DFT and Falicov-Kimball Model Approach to Cr_{9} Molecular Ring

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Abstracts
EN
Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr_{9}F_{9}Cl_{2}(O_{2}C-C(CH_{3})_{3})_{17} recently synthesized. The magnetic moments are calculated, the spin density maps are discussed and the exchange interaction parameter is extracted. The complementary studies are carried out using the Falicov-Kimball model which reproduces very well the energy levels determined by different magnetic broken symmetry configurations obtained by DFT.
Keywords
Contributors
  • Institute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland
  • Institute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland
author
  • Institute of Low Temp. & Struct. Research, Polish Academy of Sciences, ul. Okólna 2, 50-422 Wrocław, Poland
author
  • Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań, Poland
author
  • School of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK
author
  • School of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK
author
  • School of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv126n1130kz
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