The Study of Magnetic Molecules Containing Cr9 Chromium-Based Rings within Density Functional Theory
B. Brzostowskia, M. Wojciechowski a and G. Kamieniarz b
aInstitute of Physics, University of Zielona Góra, ul. Prof. Z. Szafrana 4a, 65-516 Zielona Góra, Poland
bFaculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland
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We examine the electronic and magnetic properties of three frustrated Cr9 molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.

DOI: 10.12693/APhysPolA.131.961
PACS numbers: 75.50.Xx, 71.15.Mb, 73.22.-f, 75.30.Et, 31.15.E-