DFT and falicov-kimball model approach to Cr9 molecular ring

Research output: Contribution to journalArticle

  • External authors:
  • B. Brzostowski
  • M. Wojciechowski
  • R. Lemański
  • G. Kamieniarz
  • G. A. Timco
  • R. E P Winpenny

Abstract

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.

Bibliographical metadata

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
Volume126
Issue number1
DOIs
StatePublished - 2014