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Title: 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.
Authors:
; ; ;  [1] ;  [2]
  1. ALGC, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel (Belgium)
  2. Department of Chemistry, University of Sheffield, Sheffield S3 7HF (United Kingdom)
Publication Date:
OSTI Identifier:
22416201
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 9; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AROMATICS; ATOMS; COMPARATIVE EVALUATIONS; FERMI LEVEL; HYDROCARBONS; NANOELECTRONICS; POLARIZABILITY; POTENTIALS; PROBABILITY