Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C6 structures

The electronic structure of new type of carbon molecule based on stacked layers of cyclic C6 components has been studied using first principles density functional techniques. These tubular molecules are the most elementary form of carbon nanotube. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been calculated for molecules up to (C6)9. Strong interlayer bonding occurs with bond energies similar to those existing in aromatic compounds. Long, multi-layered stacks based on C6 are stable and should exhibit unique properties as nanoelectronic components.