DFT and falicov-kimball model approach to Cr9 molecular ring

B. Brzostowski, M. Wojciechowski, R. Lemański, G. Kamieniarz, G. A. Timco, F. Tuna, R. E P Winpenny

    Research output: Contribution to journalArticlepeer-review


    Based on density functional theory (DFT) calculations, we present electronic and magnetic properties of nanometallic homo-nuclear chromium-based molecular rings Cr9F9Cl2(O2C- C(CH3)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.
    Original languageEnglish
    Pages (from-to)270-271
    Number of pages1
    JournalActa Physica Polonica A : General Physics, Physics of Condensed Matter, Optics and Quantum Electronics, Atomic and Molecular Physics, Applied Physics
    Issue number1
    Publication statusPublished - 2014


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