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Current-carrying molecules: a real space picture

Anna Painelli
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Abstract

An approach is presented to calculate characteristic current vs voltage curves for isolated molecules without explicit description of leads. The Hamiltonian for current-carrying molecules is defined by making resort to Lagrange multipliers, while the potential drop needed to sustain the current is calculated from the dissipated electrical work. Continuity constraints for steady-state DC current result in non-linear potential profiles across the molecule leading, in the adopted real-space picture, to a suggestive analogy between the molecule and an electrical circuit.

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Anna Painelli. 2005-06-30. Current-carrying molecules: a real space picture. https://arxiv.org/abs/cond-mat/0506790

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