First-principles electronic transport properties study of small carbon clusters:: Cyclic C6

The transport properties of the six-atom carbon ring cluster C-6 sandwiched between Al(100) electrodes have been investigated by first-principles nonequilibrium Green's function technique. Our results demonstrate that the transport properties of monocyclic C-6 with D-3h symmetry, with alternating bond angles, the most stable C-6 isomer, show metallic conductance. The charge transfer between the central molecule and the electrodes is very important for its transport properties. We also compare the equilibrium transmission spectra for C-6 in different isomers. Crown Copyright (C) 2008 Published by Elsevier B.V. All rights reserved.