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


Corresponding author E-mail: stan@kuzmin.ca


The vibrational and electronic properties of a new class of organometallic sandwich molecules, (C6)nMen-1, based on stacks of cyclic C6 intercalated with Fe and Ru have been studied using first principles density functional techniques (DFT). Spectral properties as well as the HOMO-LUMO gap energy in molecules containing up to eight C6 layers have been calculated. The HOMO-LUMO energy gap in these molecules is < 1 eV and decreases significantly in longer molecules. It is shown that infinite chains should have excellent metallic properties. These molecules are promising for nanoelectronic applications, due to their predicted high stability, conductivity, and magnetic properties.