Seminarium "Teoria i Modelowanie Nanostruktur"

We investigate the electronic and magnetic properties of two-dimensional metal-organic planar networks TM-Pc and TM-TCNB (where TM means a transition metal of the 3d series: Ti, V, Cr, …, or Zn, Pc - Phthalocyanine, and TCNB - Tetracyanobenzene) using first-principles calculations on the basis of spin-polarized generalized gradient approximation with the Hubbard-like Coulomb term (SGGA+U). It is found that the TM-Pc network is more stable than the TM-TCNB one. Our results demonstrate that all the TM-Pc frameworks have an insulating behavior with the exception of Mn-Pc which is half-metallic and favor antiferromagnetic order in the case of our magnetic systems except for V-Pc which is ferromagnetic. In contrast, the TM-TCNB networks are metallic at least in one spin direction and exhibit long-range ferromagnetic coupling in case for magnetic structures, which represent ideal candidates and an interesting prospect of unprecedented applications in spintronics. These results may shed light to achieve a new pathway on further experimental research in molecular spintronics.