J. Iran. Chem. Soc., Vol. 7, No. 3 September 2010, pp.630~640.

Current location: JICS Archive > Vol. 7 > No. 3 > Articles : 10

Length Dependence of Electronic Transport in Carbon Nanowires

S. Jalilia,b,* and A. Panghc

aDepartment of Chemistry, K. N. Toosi University of Technology, P. O. Box: 16315-1618, Tehran, Iran, Nanosciences Researches Center, K. N. Toosi University of Technology, Tehran, Iran
bComputational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P. O. Box: 19395-5531, Tehran, Iran
cDepartment of Chemistry, Tarbiat Modares University, P. O. Box: 14115-175, Tehran, Iran

The transport properties of oligo(ethyne) dithiolates coupled with gold electrodes is calculated using the non-equilibrium Green’s functions technique. The effect of molecular wire length on current-voltage characteristics for (-CC-)n n = 1-5 is investigated. The calculated decay coefficient at low bias voltage is (0.025 ± 0.002 A°-1) which is found to be lower than that of alkanthiols. Results reveal that the HOMO-LUMO gap of the oligo(ethyne)s are correlated to the reciprocal of the number of triple bonds.

Keywords: Electron transport, Non-Equilibrium Green’s Function, Molecular electronics, Fermi energy, Polyyne, Carbon Nanowire

Download full-text PDF