INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Computer Simulation of the Behavior of Molecular Wires in the Experimental Timescale
Autor/es:
ALEXIS PAZ; JIMENA OLMOS; MARTÍN ZOLOFF MICHOFF; PATRICIO VÉLEZ; MARCELO MARIO MARISCAL; CHRISTIAN NEGRE; MARIANA ISABEL ROJAS; CRISTIÁN GABRIEL SÁNCHEZ
Lugar:
Praga
Reunión:
Congreso; 63rd Annual Meeting of the International Society of Electrochemistry; 2012
Institución organizadora:
International Society of Electrochemistry
Resumen:
Molecular electronics is an emerging field that has the ultimate objective of using individual molecules as constituting parts of electronic circuits. This developing technology, which represents the non plus ultra of circuit miniaturization, has the potential of replacing the actual semiconductor devices. Using molecules as building blocks is appealing, since it allows tailoring the properties of the contact either by modifying the nature of the anchoring group or by introducing different substituents on the molecule. Some of these systems have presented remarkable electrochemical switching properties that make them also potentially suited as nanosensors. However, dealing with such small objects has a number of handicaps that make them the subject of extensive experimental and theoretical research. The present work is devoted to report on recent progress on the modeling of these tiny objects that are denominated molecular wires. The novelty that we will present here consists in the application of advanced computer simulation techniques to shed light on two hitherto unexplored aspects of the problem:  One one side, the role of the configurational landscape in determining the conductivity of the nanowire. On the other, the rupture mechanism of these wires in a timescale comparable to that of the experimental measurement. These two problems are tackled in the framework of hyperdynamics as formulated by Voter[1], using the bias function proposed by Hamelberg et al[2].    References [1]A. F. Voter, J. Chem. Phys. 106 (1997) 11. [2]D. Hamelberg, J.  Mongan, J.A. McCammon, J. Chem. Phys. 120(2004)11919.