Designing The Molecular System(Donor-Nanobridge-Acceptor) Employing the Aviram-Ratner Model

Authors

  • Hamid. I. Abbood  Department of Physics College of Science Babylon University, Iraq
  • Khalid Jabbar Mutashar   Department of Physics College of Science Babylon University, Iraq

Keywords:

Donor-NanoBridge-Acceptor Molecular System, energy gap, HOMO, LUMO, B3LYP/DFT Calculations and polarizability

Abstract

Present study depends on Aviram – Ratner model to designing molecular electronic system as a donor -nanobridge - acceptor and calculating the geometrical parameters and energies for the D- NB-A molecular system and it is components by B3LYP/DFT Calculations. The LUMO-HOMO energy gap for the studied structures showed that the substituents adding to the phenyl ring lead to a new electronic materials and the D-NB-A molecular system has a suitable small energy gap. The results showed that the new D-NB-A molecular system is more reactive in charge transfer processes compared with it is components.

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International Journal of Scientific Research in Science, Engineering and Technology

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Published

2015-12-25

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Volume 1, Issue 6, November-December-2015

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Research Articles

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[1]
Hamid. I. Abbood, Khalid Jabbar Mutashar , " Designing The Molecular System(Donor-Nanobridge-Acceptor) Employing the Aviram-Ratner Model, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 1, Issue 6, pp.457-461, November-December-2015.