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  • 1
    Electronic Resource
    Electronic Resource
    Molecule-interface coupling effects on electronic transport in molecular wires (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5036-5043 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Transport studies of molecular wire circuits require a description of the molecule and the leads. Here we focus on the molecule–lead interaction. We extend a time-independent scattering formalism to include a more realistic description of the interface. This allows us to obtain the conductance as a function of dimensionality of contact and of electrode, number of contacts, and geometry between molecule and interface. We study conductance in adlayers of molecules by considering transport through two identical wires. Implications for experiments are discussed. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477116
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Conformational disorder of conjugated polymers: Implications for optical properties (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 1245-1253 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A physical picture of a conjugated chain as a collection of almost planar segments, separated by large angular breaks arises from a microscopic model which includes conjugation and steric interactions. The conjugation part of the standard phenomenological Hamiltonian for torsional motion is also derived from the model. We obtain a probability distribution of the length of segments between those breaks as the relevant factor for the behavior of the chain. We also perform numerical simulations of the structure and properties of these chains; the results of this are in agreement with our analytic predictions. In explaining experimental data for optical properties, such as the second hyperpolarizability, γ, our theory provides improved agreement over previous models. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470782
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    Paper (German National Licenses)
    Fulltext
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