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Theoretical studies on electronic transport properties of six-membered heterocyclic molecules
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2006 (Chinese)In: Wuli xuebao, ISSN 1000-3290, Vol. 55, no 4, 1974-1978 p.Article in journal (Refereed) Published
Abstract [zh]

By applying the elastic scattering Green's function theory in combination with the hybrid density function theory, the electronic transport properties of molecular junctions constructed by the six-membered heterocyclic molecules, pyridazine-2, 5-dithiol, pyrazine-2, 5-dithiol, and pyrimidine-2, 5-dithiol, have been studied. For the heterocyclic molecule pyridine, the influence of the terminal atoms on the current-voltage characteristics has also been obtained. We have accurately determined the coupling constant between the molecule and electrodes by using the frontier molecular orbital theory and the perturbation method. The numerical results show that pyridazine-2,5-dithiol has higher current and conductance, while the conductance of pyrimidine-2, 5-dithiol is very small when the bias voltage is lower than 4V. The conductivity of the molecule pyridine with selenium atom as the terminal atom is higher than that with oxygen atom or sulfur atom.

Place, publisher, year, edition, pages
2006. Vol. 55, no 4, 1974-1978 p.
Keyword [zh]
six-membered heterocyclic molecule, current-voltage characteristics, electronic transport, molecular electronics, current-voltage characteristics, wires, conductance, resistance, formalism, junctions
URN: urn:nbn:se:kth:diva-15581ISI: 000236571600070ScopusID: 2-s2.0-33646383372OAI: diva2:333622
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Luo, Yi
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Theoretical Chemistry
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