Journal
CHEMICAL PHYSICS
Volume 358, Issue 1-2, Pages 45-51Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2008.12.016
Keywords
Electron transfer; DBA complex; Electronic-nuclear coupling; Stretching mode bending mode; Tunneling; Molecular electronics
Funding
- Israel Council for Higher Education
- Israel Ministry of Science Culture and Sports
- German Israel Foundation
- fund for promotion of research at the Technion
Ask authors/readers for more resources
We report a theoretical study of intra-molecular electronic coupling in a symmetric DBA (donor-bridge-acceptor) complex, in which a donor electronic site is coupled to an acceptor site by way of intervening orbitals of a molecular bridge unit. In the off-resonant (deep tunneling) regime of electronic transport, the lowest unoccupied molecular orbitals (MO's) of the DBA system are split into distinguishable donor/acceptor and bridge orbitals. The effect of geometrical changes at the bridge on the donor/acceptor electronic energy manifold is studied for local stretching and bending modes. It is demonstrated that the energy splitting in the manifold of donor/acceptor unoccupied MOs changes in response to such changes, as assumed in simple McConnell-type models. Limitations of the simple models are revealed where the electronic charging of the bridge orbitals correlates with increasing donor/acceptor orbital energy splitting only for stretching but not for bending bridge modes. (c) 2008 Published by Elsevier B.V.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available