Orbital views of the electron transport through polycyclic aromatic hydrocarbons with different molecular sizes and edge type structures

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Abstract

In this work electron-transport properties of π-conjugated polycyclic aromatic hydrocarbons with different molecular sizes and edge type structures are investigated. The applicability of a derived concept for orbital control of electron transport (J. Am. Chem. Soc. 2008, 130, 9406) is tested on larger hydrocarbons in order to estimate its predictive power for different types of compounds. Favorable connections for effective electron transport in π-conjugated systems with weak coupling between the molecules and electrodes are predicted on the basis of the orbital symmetry rule by looking at the phase and amplitude of the frontier orbitals. Qualitative predictions based on frontier orbital analysis are compared with density functional theory calculations for realistic molecular junctions with strong covalent bonds between a molecule and two gold electrodes. Obtained results are in good agreement with the orbital symmetry rule predictions, which makes the frontier orbitals' analysis a powerful tool in electron transport studies in π-conjugated polycyclic aromatic hydrocarbons.

Original languageEnglish
Pages (from-to)9997-10003
Number of pages7
JournalJournal of Physical Chemistry C
Volume114
Issue number21
DOIs
Publication statusPublished - Jun 3 2010

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Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Polycyclic aromatic hydrocarbons
orbitals
Electron transport properties
Electrodes
Molecules
electrons
Covalent bonds
Hydrocarbons
Gold
Density functional theory
electrodes
covalent bonds
symmetry
predictions
Electron Transport
molecules
hydrocarbons
transport properties

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

Cite this

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abstract = "In this work electron-transport properties of π-conjugated polycyclic aromatic hydrocarbons with different molecular sizes and edge type structures are investigated. The applicability of a derived concept for orbital control of electron transport (J. Am. Chem. Soc. 2008, 130, 9406) is tested on larger hydrocarbons in order to estimate its predictive power for different types of compounds. Favorable connections for effective electron transport in π-conjugated systems with weak coupling between the molecules and electrodes are predicted on the basis of the orbital symmetry rule by looking at the phase and amplitude of the frontier orbitals. Qualitative predictions based on frontier orbital analysis are compared with density functional theory calculations for realistic molecular junctions with strong covalent bonds between a molecule and two gold electrodes. Obtained results are in good agreement with the orbital symmetry rule predictions, which makes the frontier orbitals' analysis a powerful tool in electron transport studies in π-conjugated polycyclic aromatic hydrocarbons.",
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AU - Li, Xinqian

AU - Staykov, Aleksandar Tsekov

AU - Yoshizawa, Kazunari

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N2 - In this work electron-transport properties of π-conjugated polycyclic aromatic hydrocarbons with different molecular sizes and edge type structures are investigated. The applicability of a derived concept for orbital control of electron transport (J. Am. Chem. Soc. 2008, 130, 9406) is tested on larger hydrocarbons in order to estimate its predictive power for different types of compounds. Favorable connections for effective electron transport in π-conjugated systems with weak coupling between the molecules and electrodes are predicted on the basis of the orbital symmetry rule by looking at the phase and amplitude of the frontier orbitals. Qualitative predictions based on frontier orbital analysis are compared with density functional theory calculations for realistic molecular junctions with strong covalent bonds between a molecule and two gold electrodes. Obtained results are in good agreement with the orbital symmetry rule predictions, which makes the frontier orbitals' analysis a powerful tool in electron transport studies in π-conjugated polycyclic aromatic hydrocarbons.

AB - In this work electron-transport properties of π-conjugated polycyclic aromatic hydrocarbons with different molecular sizes and edge type structures are investigated. The applicability of a derived concept for orbital control of electron transport (J. Am. Chem. Soc. 2008, 130, 9406) is tested on larger hydrocarbons in order to estimate its predictive power for different types of compounds. Favorable connections for effective electron transport in π-conjugated systems with weak coupling between the molecules and electrodes are predicted on the basis of the orbital symmetry rule by looking at the phase and amplitude of the frontier orbitals. Qualitative predictions based on frontier orbital analysis are compared with density functional theory calculations for realistic molecular junctions with strong covalent bonds between a molecule and two gold electrodes. Obtained results are in good agreement with the orbital symmetry rule predictions, which makes the frontier orbitals' analysis a powerful tool in electron transport studies in π-conjugated polycyclic aromatic hydrocarbons.

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