2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Electron Propagator Calculations on Molecular Wires

Y. Dahnovsky and A. Kletsov
University of Wyoming, US

molecular wires, electron propagator method

Yuri Dahnovsky and Alexei Kletsov. Electron Propagator Calculations on Molecular Wires Several molecular wires are studied by an electron propagator method. This ab initio method does not include any adjustable parameter or an additional potential introduced into a Hamiltonian. Such an approach is based on an accurate calculation of infinite series of diagrams rigorously describing the electron correlation in a bridge molecule. In this work we compute nonequilibrium Keldysh functions in order to find the dependence of current on applied voltage for particular molecular wires. Quantum chemical calculations are performed for several molecular bridges. The extended molecule approach is adopted. Results are compared with available experimental data and other quantum chemical approaches, in particular those based on density functional theory. The surface spectral density of states is calculated by applying a novel recurrence method for a surface Green function in which the imaginary part is calculated for aluminum and gold surface.

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Nanotech 2007 Conference Program Abstract


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