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Stuyver T, Fias S, De Proft F, et al. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities. J Chem Phys. 2015;142(9):094103doi: 10.1063/1.4913415.
Stuyver, T., Fias, S., De Proft, F., Fowler, P. W., & Geerlings, P. (2015). Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities. The Journal of chemical physics, 142(9), 094103. https://doi.org/10.1063/1.4913415
Stuyver, T, et al. "Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities." The Journal of chemical physics vol. 142,9 (2015): 094103. doi: https://doi.org/10.1063/1.4913415
Stuyver T, Fias S, De Proft F, Fowler PW, Geerlings P. Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities. J Chem Phys. 2015 Mar 07;142(9):094103. doi: 10.1063/1.4913415. PMID: 25747057.
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J Chem Phys. 2015 Mar 07;142(9):094103. doi: 10.1063/1.4913415.

Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

The Journal of chemical physics

T Stuyver, S Fias, F De Proft, P W Fowler, P Geerlings

Affiliations

  1. ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium.
  2. Department of Chemistry, University of Sheffield, Sheffield S3 7HF, United Kingdom.

PMID: 25747057 DOI: 10.1063/1.4913415

Abstract

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.

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