PAZ SERGIO ALEXIS
Congresos y reuniones científicas
Título:
Conductance of alkanedithiol molecular wires: unexpected results from accelerated dynamics
Autor/es:
S. A. PAZ; M. E. ZOLOFF MICHOFF; C. F. A. NEGRE; J. A. OLMOS-ASAR; M. M. MARISCAL; C. G. SANCHEZ; E. P. M. LEIVA
Lugar:
Montevideo
Reunión:
Workshop; NSF-PASI Workshop on Multiscale Modeling and Simulation 2012; 2012
Resumen:
For the first time 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 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.
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.
