2003/09/26 by N. Sergueev, Sergueev, N., D. Roubtsov +3
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0309614
8 pages, 6 Postscript figures
arxiv created 2003/09/26 · arxiv updated 2009/12/01
By carrying out density functional theory (DFT) analysis within the Keldysh non-equilibrium Green's function (NEGF) framework, we investigate the quantum transport properties of Au-C60-Au molecular junctions from the first principles. We briefly review the NEGF-DFT formalism and present some of our data. We found that at small electrode separations (9-13 Angstrom), the Au-C60-Au junctions show metallic behaviour with conductance G ~ 2e2/h and current I ~ 1-3 microAmpere in the linear regime (bias voltage V < 0.3 Volt). The physical mechanism is the resonance tunnelling through partially occupied states originated from the lowest unoccupied molecular orbital (LUMO) of the free C60. We also found that the charge transfer from the Au electrodes to the C60 molecule can be controlled by gate potential.