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

The Journal of Chemical Physics
T StuyverP Geerlings

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.

References

Mar 15, 1996·Physical Review. B, Condensed Matter·M P SamantaC P Kubiak
May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Nov 20, 2003·Journal of the American Chemical Society·Pedro A DerosaJorge M Seminario
Dec 16, 2003·Angewandte Chemie·Marcel MayorMatthias Fischer
Apr 21, 2007·The Journal of Chemical Physics·Francois GoyerMin Zhuang
Dec 7, 2007·The Journal of Chemical Physics·Matthias Ernzerhof
Jun 26, 2008·Journal of the American Chemical Society·Kazunari YoshizawaAleksandar Staykov
Jul 21, 1948·Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences·C A COULSON, H C LONGUET-HIGGINS
Aug 7, 2009·The Journal of Chemical Physics·P W FowlerW Myrvold
Jan 12, 2010·The Journal of Chemical Physics·P W FowlerW Myrvold
Sep 26, 1947·Proceedings of the Royal Society of Medicine·C A COULSON, H C LONGUET-HIGGINS
Jul 13, 2011·The Journal of Chemical Physics·Matthias Ernzerhof
Feb 11, 2012·Physical Chemistry Chemical Physics : PCCP·Nick SablonPaul Geerlings
Jun 16, 2012·Accounts of Chemical Research·Kazunari Yoshizawa
Jan 23, 2013·Physical Chemistry Chemical Physics : PCCP·Stijn FiasFrank De Proft
Mar 29, 2013·The Journal of Physical Chemistry. a·Stijn FiasFrank de Proft
Feb 12, 2014·The Journal of Chemical Physics·P W FowlerIrene Sciriha
Feb 18, 2014·Chemical Society Reviews·Paul GeerlingsFrank De Proft
Mar 29, 2014·Journal of Computational Chemistry·Marcos Mandado, Nicolás Ramos-Berdullas
Nov 17, 2014·The Journal of Chemical Physics·Stijn FiasPaul Geerlings

❮ Previous
Next ❯

Citations

Jan 13, 2016·Proceedings of the National Academy of Sciences of the United States of America·Yuta TsujiGemma C Solomon
Aug 18, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Thijs StuyverFrank De Proft
Oct 28, 2019·Physical Chemistry Chemical Physics : PCCP·Robert BalawenderPaul Geerlings
Jan 7, 2021·Physical Chemistry Chemical Physics : PCCP·Tom ClarysPaul Geerlings
Jan 5, 2018·Journal of Chemical Theory and Computation·Robert BalawenderPaul Geerlings
Jan 2, 2018·Journal of the American Chemical Society·Thijs StuyverMercedes Alonso
Apr 10, 2018·Chemical Reviews·Yuta TsujiRoald Hoffmann

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cardiac Conduction System

The cardiac conduction system is a specialized tract of myocardial cells responsible for maintaining normal cardiac rhythm. Discover the latest research on the cardiac conduction system here.