| 1. |
- Li, Z. L., et al.
(författare)
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Effect of the electronic dimensionality of electrodes on the current-voltage characteristics of single molecular devices
- 2004
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Ingår i: Wuli xuebao. - : Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences. - 1000-3290. ; 53:5, s. 1490-1495
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Tidskriftsartikel (refereegranskat)abstract
- The electrodes can be constructed by different dimensionality of electronic systems in energy representation when the current through the molecular junction is measured. Basing on the elastic scattering Green function theory, we have developed the theoretical methods for studying the electronic transport properties of molecular junctions and paid attention to the influence of the dimensionality of electrodes. The alpha, alpha'-xylyl dithiol molecule is taken as an example and its current-voltage characteristics have been investigated for electrodes with different-dimension electronic systems. The numerical results show that dimensionality of metal contacts has strong effect on the current-voltage characteristics of molecular junction, in particular the shape of the conductance curves.
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| 2. |
- Ma, Y., et al.
(författare)
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Theoretical studies on electronic transport properties of six-membered heterocyclic molecules
- 2006
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Ingår i: Wuli xuebao. - : Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences. - 1000-3290. ; 55:4, s. 1974-1978
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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