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=C6H6) and their one-dimensional infinite molecular wires, (BzVBzTM)∞, by employing spin-polarized density functional theory calculations. The BzVBzTMBz clusters adopt normal sandwich conformations with C6V symmetry except TM=Co and Ni. Most BzVBzTMBz clusters are ferromagnetic with BzVBzTMBz (TM=Cr, Fe) having largest magnetic moment of 3μB. More interestingly, one- dimensional (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 5μB and 4μB per unit cell, respectively. Furthermore, we find that the covalent TM-Bz interaction enhances the half-metallicity or metallicity in (BzTM1BzTM2)∞ as compared to the (CpTM1CpTM2)∞ (Cp= cyclopentyle) analogues which ionic TM-Cp interaction are dominant.