Computer simulations of the behavior of molecular wires in the experimental timescale

S. ALEXIS PAZ; MARTIN EDUARDO ZOLOFF MICHOFF; CRISTIAN NEGRE; JIMENA A. OLMOS ASAR; MARCELO M MARISCAL; CRISTIÁN GABRIEL SÁNCHEZ; EZEQUIEL PEDRO MARCOS LEIVA

Praga

Encuentro; 63th Annual Meeting of the Internacional Society of Electrochemistry for Advanced Materials, Technologies and Instrumentation; 2012

For the first time an accelerated dynamics scheme is employed to sam-
ple 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 non-equilibrium green
functions techniques (NEGF), conductance calculations are performed.
The present results show that even for this system, which is one of the most simple conceivable because of the perfectness of the surface, a complex behavior appears due to the occurrence of an unexpected tip-molecule-surface arrangement, where the insertion of one of the molecular ends into the tip-surface gap generates configurations with strongly enhanced conductance. Estimates are also made for the time required to generate the junction, raising a question that opens an interesting field for future research