Structural, Electronic and Magnetic Properties of Bimetallic Sandwich BzVBzTMBz Clusters and Their Infinite Molecular Wires [BzVBzTM]∞

We systematically investigate the stability, electronic and magnetic properties of bimetallic benzene-ligand organic sandwich clusters, BzVBzTMBz (TM=Sc, Ti, Cr-Ni, Bz=C 6 H 6 ) and their one-dimensional infinite molecular wires, [BzVBzTM] ∞ , by employing spin-polarized density functional theory calculations.The BzVBzTMBz clusters adopt normal sandwich conformations with C 6V symmetry except TM=Co and Ni.Most BzVBzTMBz clusters are ferromagnetic with BzVBzTMBz (TM=Cr, Fe) having largest magnetic moment of 3μ B .More interestingly, onedimensional [BzVBzTM] ∞ (TM=Cr-Fe) wires are found to be robust half metallic ferromagnets.Among which, [BzVBzTM] ∞ (TM=Cr, Mn) possess the magnetic moments as high as 5μ Β and 4μ B per unit cell, respectively.Furthermore, we find that the covalent TM-Bz interaction enhances the half-metallicity or metallicity in [BzTM 1 BzTM 2 ] ∞ as compared to the [CpTM 1 CpTM 2 ] ∞ (Cp= cyclopentyle) analogues which ionic TM-Cp interaction are dominant.