Configurational behavior and conductance of alkanedithiol molecular wires from accelerated dynamics simulations

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Paz, Sergio Alexis; Zoloff Michoff, Martin Eduardo; Negre, Christian Francisco Andres; Olmos Asar, Jimena Anahí; Mariscal, Marcelo; Sanchez, Cristian Gabriel; Leiva, Ezequiel Pedro M.;
(2012)
  • Publisher: American Chemical Society
  • Related identifiers: doi: 10.1021/ct3007327
  • Subject: CONDUCTANCE | ACCELERATED DYNAMICS | ALKANEDITHIOL | Otras Ciencias Químicas | Ciencias Químicas | CIENCIAS NATURALES Y EXACTAS

An accelerated dynamics scheme is employed to sample the configurational space of a system consisting of an alkanedithiol molecule confined to the gap between a metal tip and a perfect metal surface. With this information and by means of nonequilibrium green functions t... View more
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