Dft Investigation On The Organic Magnets "ni(cyclam)" "cu(tfadt)₂", Co(n₃) (4-acetylpridine)

Two kinds of non-organic magnetic material's electronic structure and magnetic moments are calculated by the wien2k software in this article. Through the density of states calculated by the wien2k software, we find that there are four non-pure organic magnetic semiconductor materials and one organic metal material. and These materials have very important application value.First, We calculate non-pure organic magnetic material [Ni(cyclam)][Cu(tfadt)₂], according to the result, we find that the magnetic moment of this material are mainly provided by the d electron of Ni atom and Cu atom. The total magnetic moment is 3.000 u B, this is agreement with the total spin S=3/2 tested by the experiment. At the same time, the magnetic moment symbol of Ni atom and Cu atom are identical, this means that there is ferromagnetic interaction between Ni atom and Cu atom, from the magnitude and the symbol of S atom and N atom, we can see that the ferromagnetic coupling of material passes through Cu-S-C-N-Ni chain, and also from spin delocalization.The second materials we calculated are [Cu(benzoate)(N₃)]_n,[Cu(1-naphthoate)(N₃)]_n,[Cu(2-methyl-benzoate)(N₃)]_n and Co(N₃)(4-acetylpridine). which are organic magnetic materials. By the first principle study, the first three materials are semiconductor. and every material have one spin energy belt contacting with Fermi surface, the magnetic moment of these three non-pure organic magnets materials mainly provided by d electron of Cu atom. ferromagnetic coupling action in the material passed by ligand not only from spin delocalization but also from spin polarization, there is one route that through Cu-N1-Cu chain.The last material we calculated is Co(N₃)(4-acetylpridine)₂,and it is different from the other four materials. It is an organic metal, and furthermore, magnetic moments of the end N atom on azido is not equal,but have one magnitude difference. I think the reason for it is the manner of azido passes through ferromagnetic coupling has changed, and the paramagentic center has been changed from Cu ion to Co ion.