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The Role of Charge Localization in Current‐Driven Dynamics
Author(s) -
Jorn Ryan,
Livshits Ester,
Baer Roi,
Seideman Tamar
Publication year - 2007
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1560/ijc.47.1.99
Subject(s) - delocalized electron , chemistry , quantum tunnelling , charge (physics) , cluster (spacecraft) , molecular electronics , atomic orbital , resonance (particle physics) , current (fluid) , chemical physics , condensed matter physics , quantum mechanics , physics , molecule , organic chemistry , computer science , programming language , electron , thermodynamics
We explore the role of charge localization in current‐triggered, resonance‐mediated, dynamical events in molecular junctions. To that end we use a simple model for a molecular rattle, a Li + C 9 H − 9 zwitterion attached between two metal clusters. By varying the size of the metal clusters we systematically vary the degree of delocalization of the electronic orbitals underlying the resonant current, and thus can draw general conclusions regarding the effect of delocalization on dynamical processes induced by resonance inelastic current in molecular electronics. In the small cluster limit, we find interesting quantum dynamics in the nuclear subspace, corresponding to coherent tunneling of the wave packet through the barrier of an asymmetric double‐well potential. These dynamics are rapidly damped with increasing charge delocalization in extended systems.