Dear Ashraf,

Attached are two publications that cover the answer to your question.

To distinguish between the states you mentioned you should look at the orbitals generated from the DFT outfile. For details, see attached publications. 

1-Magnetochemistry 2015, 1, 62-71; doi:10.3390/magnetochemistry1010062

magnetochemistry

ISSN 2312-7481

www.mdpi.com/journal/magnetochemistry

Article

Magnetic Behaviour of Transition Metal Complexes with

Functionalized Chiral and C60-Filled Nanotubes as Bridging

Ligands: A Theoretical Study

Silvia Gómez-Coca and Eliseo Ruiz * 

Abstract: Functionalized nanotubes are promising candidates to promote communication between paramagnetic centres at large distances through their highly delocalized π systems. Here, Density Functional Theory methods are employed to study the exchange coupling interaction between FeIII paramagnetic centres coordinated at terminal carboxylate ligands of functionalized nanotubes. Chiral nanotubes exhibit ferromagnetic coupling at long distances while non-chiral systems usually favor antiferromagnetic coupling. The inclusion of C60 molecules inside the nanotube, resulting in peapod structures, in some cases causes

dramatic changes in the coupling interactions and spin density.

Hoping this will be helpful,

Rafik

Dear Ashraf,

Attached are two publications that cover the answer to your question.

To distinguish between the states you mentioned you should look at the orbitals generated from the DFT outfile. For details, see attached publications. 

1-Magnetochemistry 2015, 1, 62-71; doi:10.3390/magnetochemistry1010062

magnetochemistry

ISSN 2312-7481

www.mdpi.com/journal/magnetochemistry

Article

Magnetic Behaviour of Transition Metal Complexes with

Functionalized Chiral and C60-Filled Nanotubes as Bridging

Ligands: A Theoretical Study

Silvia Gómez-Coca and Eliseo Ruiz * 

Abstract: Functionalized nanotubes are promising candidates to promote communication between paramagnetic centres at large distances through their highly delocalized π systems. Here, Density Functional Theory methods are employed to study the exchange coupling interaction between FeIII paramagnetic centres coordinated at terminal carboxylate ligands of functionalized nanotubes. Chiral nanotubes exhibit ferromagnetic coupling at long distances while non-chiral systems usually favor antiferromagnetic coupling. The inclusion of C60 molecules inside the nanotube, resulting in peapod structures, in some cases causes

dramatic changes in the coupling interactions and spin density.

Hoping this will be helpful,

Rafik

Dear Ashraf Ali,

I would like to briefly outline the following.

It is necessary to carry out DFT calculations with several spin alignment of the cell atoms (in the approximation LSDA or GGA) to find a spin state of the system in which the total energy is minimum. Then for the found spin system perform Milliken population analysis. Thereby, you determine the magnetic moments of the atoms and cell. Wherein, if the magnetic moments of the atoms are equal to zero then the material will be a diamagnetic.

If the magnetic moments of the atoms are different from zero, but the magnetic moment of the cell is equal to zero then the material will be an antiferromagnetic (spins are directed oppositely).

If the magnetic moments of the atoms and the magnetic moment of the cell both are different from zero then material will be a ferromagnetic (spins have a same direction).

If the magnetic moment of the cell is different from zero only due to orbital angular momenta of atoms then the material will be a paramagnetic,

Huseyn Orudzhev.

Dear Prof. Guseyn Orudzhev,

Thank you very much for your nice answer.