Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.
The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.
ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium.
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Stuyver
ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium.
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Fias
ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium.
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De Proft
Department of Chemistry, University of Sheffield, Sheffield S3 7HF, United Kingdom.
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Fowler
ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium.
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Geerlings