Non-adiabatic effects in electron tunneling in molecular junctions

TY - GEN

T1 - Non-adiabatic effects in electron tunneling in molecular junctions

AU - Mujica, Vladimiro

AU - Hansen, Thorsten

AU - Ratner, Mark A.

PY - 2007/12/1

Y1 - 2007/12/1

N2 - Most models on electron transport in molecular junctions implicitly assume that there is only one potential energy surface (PES) involved in transport. The current and/or the voltage across the junction may invalidate this assumption in a number of important situations. We recently developed a model for the description of STM-induced unimolecular surface reactions as an electronic cotunneling process that takes explicitly into account the possibility of coupling of two PES via the interaction between the molecule and the electrode as described by the self-energy. In this contribution we extend our model in the framework of a theory of nonadiabatic tunneling developed by Zhu and Lin. Our results may be of importance in the context and current and voltage-induced processes in nano-junctions and also on a more fundamental level to broaden our understanding of the relationship between molecular conductance and electron transfer reactions.

AB - Most models on electron transport in molecular junctions implicitly assume that there is only one potential energy surface (PES) involved in transport. The current and/or the voltage across the junction may invalidate this assumption in a number of important situations. We recently developed a model for the description of STM-induced unimolecular surface reactions as an electronic cotunneling process that takes explicitly into account the possibility of coupling of two PES via the interaction between the molecule and the electrode as described by the self-energy. In this contribution we extend our model in the framework of a theory of nonadiabatic tunneling developed by Zhu and Lin. Our results may be of importance in the context and current and voltage-induced processes in nano-junctions and also on a more fundamental level to broaden our understanding of the relationship between molecular conductance and electron transfer reactions.

KW - Electron transport

KW - Molecular junctions

KW - Non-adiabatic

UR - http://www.scopus.com/inward/record.url?scp=71449097569&partnerID=8YFLogxK

U2 - 10.1063/1.2836049

DO - 10.1063/1.2836049

M3 - Article in proceedings

AN - SCOPUS:71449097569

SN - 9780735404786

VL - 963

SP - 235

EP - 237

BT - Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)

T2 - International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007

Y2 - 25 September 2007 through 30 September 2007

ER -