Ab initio calculation of the electronic and vibrational properties of metal-organic molecules based on cyclic C6 intercalated with some group VIII transition metals

摘要: Metal-benzene compounds have been the subject of in-creasing attention since discovery V-benzene poly-mers [1] and, as a result, many theoretical [3–12] andexperimental [13–17] studies properties thesemolecules reported. These molecules are ofspecial interest because their unique electronic andmagnetic [3–6, 8–10, 12, 18–20]. For example,some metal-benzene polymers expected to be goodconductors in spin-polarized transport applications [4,8, 19] and may useful components novel nano-scale devices. It has suggested that multi-layeredsandwich based on benzene combined withTi, Cr, Sc, Fe, Ni, Nb, Ta Mn stable [3,7,9,13,16,19,20], but date such structures found onlyin systems. A number potentially impor-tant magnetic multi-layeredV-benzene sandwich identified [4,5,18,19], all studied so far insu-lators with HOMO-LUMO energy gaps excess 3 eV.It is therefore great search for similar struc-tures having smaller gaps.In recent paper [2], we proposed moleculesconsisting cyclic C