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Electrode-molecule interface effects on molecular conductance
The interaction of an organic molecule with different metal electrodes is investigated by ab initio calculations. The results show that the chemical nature of the electrode atomic species and interface geometry elicit significant geometrical changes in the molecule at distances as great as 1 nm from the interface together with substantial modification of the electronic properties. Also, the orientations of the metal electrode-molecule interface give rise to significant changes in the electron density profile of the molecule. Thus, metal electrodes possessing similar work functions give rise to different conductance characteristics when contacted to the same molecule.
Electrode-molecule interface effects on molecular conductance
The interaction of an organic molecule with different metal electrodes is investigated by ab initio calculations. The results show that the chemical nature of the electrode atomic species and interface geometry elicit significant geometrical changes in the molecule at distances as great as 1 nm from the interface together with substantial modification of the electronic properties. Also, the orientations of the metal electrode-molecule interface give rise to significant changes in the electron density profile of the molecule. Thus, metal electrodes possessing similar work functions give rise to different conductance characteristics when contacted to the same molecule.
Electrode-molecule interface effects on molecular conductance
P. Tarakeshwar, (Autor:in) / Palacios, Juan Jose (Autor:in) / Kim, Dae M. (Autor:in)
01.10.2006
392619 byte
Aufsatz (Konferenz)
Elektronische Ressource
Englisch
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