Article ID Journal Published Year Pages File Type
1805411 Journal of Magnetism and Magnetic Materials 2006 7 Pages PDF
Abstract
A one-dimensional (1D) silver (I) complex of nitronyl nitroxide with fairly strong antiferromagnetic interaction, in which the metal ions are diamagnetic, is investigated by means of the ab initio crystal orbital method based on the density functional theory. The calculated values of the magnetic coupling constant (J) are close to the experimental measured J value in the periodic system. The magneto-structural correlation reveals that the existence of an antiferromagnetic coupling pathway along nitronyl nitroxide units via silver (I) ion in this system. The spin population distribution also shows the existence of spin delocalization along the ONCNO-Ag-ONCNO, which affords a rational interpretation for the antiferromagnetic interaction mechanism.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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