This title appears in the Scientific Report :
2005
Please use the identifier:
http://dx.doi.org/10.1080/01411590500288692 in citations.
Magnetic interactions in a Cu-containing heterospin polymer
Magnetic interactions in a Cu-containing heterospin polymer
The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, i...
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Personal Name(s): | Postnikov, A. V. |
---|---|
Galakhov, A. V. / Blügel, S. | |
Contributing Institute: |
Theorie I; IFF-TH-I |
Published in: | Phase transitions, 78 (2005) S. 689 |
Imprint: |
London [u.a.]
Taylor & Francis
2005
|
Physical Description: |
689 |
DOI: |
10.1080/01411590500288692 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Phase Transitions
78 |
Subject (ZB): | |
Publikationsportal JuSER |
The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel settings of the S = 1/2 spins of Cu(II) ions to those of the organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominantly antiferromagnetic, and its magnitude is estimated to be 67 cm(-1). This preference is discussed in terms of the calculated electronic properties (densities of states, molecular orbitals). |