Is a molecule a quantum wire or a quantum dot?
ORAL
Abstract
We address an important issue regarding the appropriate transport regime for molecular conduction. A typical transport calculation employs the Non Equilibrium Green's function (NEGF) transport scheme coupled with an appropriate self consistent field (SCF) method. This implies that the molecule is treated as a ``quantum wire'', usually applicable when contact couplings are much larger than other energy scales involved. However, there exists a whole class of experimental data whose qualitative features depart significantly from the ones usually explained using the above approach. We show that these features can be naturally addressed by adopting a Coulomb Blockade (CB) approach used in ``quantum dot'' transport. This involves description of the molecule in its many-body space. Our analysis in the many-body space of a prototypical molecule explains the non-trivial features commonly observed in low temperature molecular conduction experiments. Hence, we point out the inadequacy of SCF approaches towards a concrete description of molecular conduction which should involve both quantum chemistry and transport in the many-body space of the molecule.
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Authors
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Bhaskaran Muralidharan
School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN 47907
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Avik W. Ghosh
University of Virginia, Dept. of Electrical and Computer Engineering, University of Virginia, Charlottesvile, VA 22904
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Supriyo Datta
School of Electrical and Computer Enginnering, Purdue University, West Lafayette, IN 47907