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Local density functional theory applied to spin coupling in Fe6S3.0.CO;2-J/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1u1m2&s=248cde37d0cd6fb4a238895ae4a712ab8ee794fd" class="inlineGraphic"> supercluster

✍ Scribed by Marian Czerwiński

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
340 KB
Volume
72
Category
Article
ISSN
0020-7608

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✦ Synopsis

Using density functional theory DFT , the multiplicity of the ground state was determined for Fe S Cl 1y ions as well as the order of the excited spin states. A 6 6 6 method to determine the exchange integrals J of the Fe S 5q cluster is presented based on 6 6

these results and a spin-coupling algebra. The following order of the spin states was established with respect to the total spin 5r2, 1r2, 7r2, 3r2, 9r2, 11r2, 15r2, 13r2, and 17r2. We also calculated the Heisenberg coupling parameters J , J , J , and J as 22, 146, 1 2 3 4 y130, and 81 cm y1 , respectively. The possibility of the ground state of high multiplicity as well as the necessary conditions for such state are discussed.

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