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The simulation of IET spectra of a single C60 molecule placed between two gold electrodes has evidenced the high sensitivity of IET spectroscopy to the C60 orientation and also to the molecule-electrode distance. When considering a small molecule-electrode distance (d = 2.0 Å) the dominant peaks are associated with longitudinal displacements of the contact moieties. For d = 2.8 Å, depending on the adsorption configuration the dominant signatures are not associated with the same atomic motions, while for larger distances (d = 4.0 Å) the four configurations only exhibit peaks corresponding to C-C stretching modes. The best agreement between experimental measurements and our theoretical calculations has been found when considering a molecular junction characterized by two hexagons of the C60 molecule aligned parallel to the Au(111) surfaces and centered on a hcp site, with a distance between the center of the hexagon aligned parallel to the Au(111) surface and the hcp site of the source (drain) reservoir of 2.8 Å (3.4 Å). Our approach can therefore be of great help in understanding, beside the intrinsic vibrational behavior of one compound, the small structural variations induced by the proximity to the metal electrodes.
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CHAMPAGNE, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17