First-principles calculations of electron transport through azulene

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Abstract

Electron transport through azulene, a nonalternant hydrocarbon, has been investigated using nonequilibrium Green's function approach combined with density functional theory. I-V characteristics of azulene wired from different positions between two gold electrodes have been calculated. The results indicated that current strength correlates with orbitals amplitudes. Out of nine investigated azulene dithiolates, four molecular junctions (1,3-, 1,5-, 2,6-, and 4,7-connections) show high current compared with only one position from naphthalene dithiolate (1,4-). A current rectification ratio of ca. 4 was found in case of 2,7-azulene dithiolate. The remaining connections give low to moderate current. Aromaticity and ability of different connections to form quinonoid structure were used to explain electrical conductivity of the studied molecular junctions. The data were interpreted in terms of transmission spectra and molecular projected self-Hamiltonian eigenstates. Orbital symmetry rule and quantum interference have also been discussed.

Original languageEnglish
Pages (from-to)9043-9052
Number of pages10
JournalJournal of Physical Chemistry C
Volume120
Issue number17
DOIs
Publication statusPublished - May 5 2016

Fingerprint

azulene
Hamiltonians
Naphthalene
Green's function
Density functional theory
Gold
Hydrocarbons
Electrodes
electrons
orbitals
rectification
naphthalene
high current
eigenvectors
Green's functions
hydrocarbons
gold
density functional theory
interference
electrical resistivity

All Science Journal Classification (ASJC) codes

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

Cite this

First-principles calculations of electron transport through azulene. / El-Nahas, Ahmed M.; Staykov, Aleksandar Tsekov; Yoshizawa, Kazunari.

In: Journal of Physical Chemistry C, Vol. 120, No. 17, 05.05.2016, p. 9043-9052.

Research output: Contribution to journalArticle

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