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

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

Acta Physica Polonica A

2014

vol. 126

issue 1

270-271

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.

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1 Acta Physica Polonica A

1 2014

1 Brzostowski B.

1 Kamieniarz G.

1 Lemański R.

1 Timco G.

1 Tuna F.

1 Winpenny R.

1 Wojciechowski M.

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