Inelastic electron tunneling of C60 on gold surfaces from first-principles calculations

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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.

langue originaleAnglais
Pages (de - à)803-818
Nombre de pages16
journalJournal of Physical Chemistry C
Numéro de publication1
Les DOIs
Etat de la publicationPublié - janv. 2015

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