Hybrid density functional study of organic magnetic crystals: bi-metallic CrIII cyanides and rhombohedral C60

摘要: Periodic hybrid-exchange density functional theory calculations have been used to investigate the magnetic properties of two classes organic magnets, namely bi-metallic CrIII cyanides and polymerized rhombohedral C60 fullerenes (Rh-C60). For systems KMII[CrIII(CN)6] with M II=V, Mn, Ni CrIII[CrIII(CN)6], ordering energies, Mulliken populations, spin plots are reported for optimized geometries. The qualitative nature coupling mechanism is consistent that observed in previous unrestricted Hartree–Fock calculations, but energies computed here significantly higher. increased found be a result both changes geometry electronic structure resulting from more reliable treatment exchange correlation effects. existence long-range between local moments investigated three different defective Rh-C60 structures: (i) previously proposed prototype str...