DFT and Falicov-Kimball Model Approach to Cr9 Molecular Ring

B. Brzostowskia, M. Wojciechowskia, R. Lemańskib, G. Kamieniarzc, G.A. Timcod, F. Tunad, R.E.P. Winpennyd aInstitute of Physics, University of Zielona Góra, ul. Prof. Szafrana 4a, 65-516 Zielona Góra, Poland bInstitute of Low Temp. & Struct. Research, Polish Academy of Sciences, ul. Okólna 2, 50-422 Wrocław, Poland cFaculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań, Poland dSchool of Chemistry and Photon Science Institute, The University of Manchester, Manchester M13 9PL, UK

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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.

DOI: 10.12693/APhysPolA.126.270 PACS numbers: 75.50.Xx, 71.15.Mb, 73.22.-f, 75.30.Et