Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2005-09-28
Phys. Stat. Sol. (b) 244, pp. 709-716 (2007)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
8 pages, 3 figures
Scientific paper
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself is described with the help of Huckel (tight-binding) model with the electron interactions treated within extended Hubbard model (EHM), while the coupling to the electrodes is described with the help of a broad-band theory. Coulomb interactions within molecular wire are treated by means of the restricted Hartree-Fock (RHF) approximation. In particular, the influence of short-range and long-range Coulomb interactions on electrical transport characteristics is discussed in detail.
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