Issue Information :
روزنامه با شماره پیاپی سال 2004
Pages :
4
From page :
657
To page :
660
Abstract :
The ab initio method of the full potential linearized augmented-plane-wave has been used to study the electronic band structure and the ferromagnetic (FM) properties of the organic radical MOTMP. The total and the partial density of states and the atomic spin magnetic moments are calculated. The calculation revealed that MOTMP has a stable ferromagnetic ground state and the spin magnetic moment is 1.0 μB per molecule, which is in good agreement with the experimental value. It is found that the unpaired electrons in this compound are localized in a molecular orbital constituted primarily of π*(NO) orbital and the main contribution of the spin magnetic moment comes from the NO free radical. It is also found that there exists ferromagnetic intermolecular interaction in the compound.
Journal title :
Acta Tropica
Serial Year :
2004
Journal title :
Acta Tropica
Record number :
1748807
Link To Document :
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