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Electronegativity, symmetry, and bond strength intrinsically control charge transport through five-membered single-molecule junction

  • Zainelabideen Y. MijbilEmail author
Regular Article
  • 37 Downloads

Abstract

Density functional theory and Green’s function incorporated tight binding approach have been implemented to investigate the role of electronegativity, symmetry, and bond strength in charge transport of five-membered aromatic molecules, namely cyclopentadiene, thiophene, furan, pyrrole, and 5,5-dimethylcyclopenta-1,3-diene. A novel dependence of charge transport and band gap on the bond strength of the intact segment of molecule was revealed. It is found that decreasing the strength (increasing the length) of the bonds of the sound branch would enhance the electronic transmission and narrow the band gap. In addition, the electronic transmission of the symmetric systems is higher than the asymmetric counterparts and it increases (decreases) with onsite energy of the hetero-site of the symmetric (asymmetric) system.

Graphical abstract

Keywords

Mesoscopic and Nanoscale Systems 

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Copyright information

© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Chemistry and Physiology Department, Veterinary Medicine College, Al-Qasim Green UniversityAl-Qasim TownIraq

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