Junctions based on a single molecule embedded between metallic electrodes have attracted a lot of attention in the nanotechnology field. Among suitable candidates for the development of new functional materials, fullerene-based nanojunctions have been intensively investigated due to their interesting properties such as superconductivity[1] and can act as functional units in electronic circuits, e.g.electrical amplifiers, single transistors, molecular switches.In our study, we have simulated the IET response of a molecular junction based on a single C60 molecule placed between two gold electrodes by using the Quantum Chemistry for Molecular Electronics (QCME) code[2]. In the electronic off-resonant region, peaks correspond to frequencies of the excited vibrational modes of the molecule connected to the electrodes. In particular, we have analyzed the variations of IET signature by changing the molecular orientation of the molecule on the gold electrode plane and by varying the molecule-electrode distance.In experimental measurements[3], a dominant peak corresponding to the lowest vibrational excitation, in which the molecule vibrates between a spherical and a prolate shape has been observed. This signature has been reproduced when we consider a molecular junction characterized by two hexagons of the C60 molecule aligned parallel to the surface and centered on a hcp site, with a distance of 6.2 � between the C60 center and the gold electrodes. The sensitivity of the IET spectroscopy to junction parameters has been evidenced and proves that our theoretical calculations offer useful insights into structural information of the molecular junction and help the understanding and assigning of experimental spectra.[1] Winkelmann, C. B.; Roch, N.; Wernsdorfer, W.; Bouchiat, V.; Balestro, F. Nature Physics 2009, 5, 876-879.[2] Jiang, J.; Wang, C. K.; Luo, Y. 2006, Quantum Chemistry for Molecular Electronics(QCME-V1.1), Royal Institute of Technology, Sweden.[3] B�hler, T.; Edtbauer, A.; Scheer, E. Phys. Rev. B 2007, 76, 125432.

Theoretical study of the Inelastic Electron Tunneling (IET) response of a single C<sub>60</sub> molecule sandwiched between gold electrodes

248th National Meeting (2014)

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Theoretical study of the Inelastic Electron Tunneling (IET) response of a single C60 molecule sandwiched between gold electrodes

Theoretical study of the Inelastic Electron Tunneling (IET) response of a single C₆₀ molecule sandwiched between gold electrodes