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When Current Does Not Follow Bonds: Current Density in Saturated Molecules

preprint
submitted on 15.03.2019 and posted on 18.03.2019 by Anders Jensen, Marc Hamilton Garner, Gemma C. Solomon

The tools commonly used to understand structure-property relationships in molecular conductance, inter-atomic currents and conductance eigenchannels, generally give us a sense of familiarity, with the chemical bonding framework and molecular orbitals reflected in the current. Here we show that while this picture is true for conjugated molecules, it breaks down in saturated systems. We investigate the current density in saturated chains of alkanes, silanes and germanes and show that the current density does not follow the bonds, but rather the nuclei define the diameter of a pipe through which the current flows. We discuss how this picture of current density can be used to understand details about the electron transport properties of these molecules. Understanding the spatial distribution of current through molecules, rather than simply the magnitude, provides a powerful tool for chemical insight into physical properties of molecules that are related to current flow.

History

Email Address of Submitting Author

marc@chem.ku.dk

Institution

University of Copenhagen

Country

Denmark

ORCID For Submitting Author

0000-0002-7270-8353

Declaration of Conflict of Interest

No conflict of interest.

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