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Theoretical study of the charge transport through C<sub>60</sub>-based single-molecule junctions

Theoretical study of the charge transport through C60-based single-molecule junctions

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Prüfsumme: MD5:99bf11b6f9c204079afb3b9cf0e918b0

BILAN, Stefan, Linda A. ZOTTI, Fabian PAULY, Juan Carlos CUEVAS, 2012. Theoretical study of the charge transport through C60-based single-molecule junctions. In: Physical Review B. 85(20). ISSN 1098-0121. eISSN 1550-235X

@article{Bilan2012Theor-21183, title={Theoretical study of the charge transport through C60-based single-molecule junctions}, year={2012}, doi={10.1103/PhysRevB.85.205403}, number={20}, volume={85}, issn={1098-0121}, journal={Physical Review B}, author={Bilan, Stefan and Zotti, Linda A. and Pauly, Fabian and Cuevas, Juan Carlos} }

Zotti, Linda A. 2013-01-21T08:09:00Z Cuevas, Juan Carlos deposit-license Bilan, Stefan 2013-01-21T08:09:00Z eng Pauly, Fabian We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C<sub>60</sub> and C<sub>60</sub>-terminated molecules. We first analyze the transport properties of gold-C<sub>60</sub>-gold junctions and show that these junctions can be highly conductive (with conductances above 0.1G<sub>0</sub>, where G<sub>0</sub>=2e<sup>2</sup>/h is the quantum of conductance). Moreover, we find that the thermopower in these junctions is negative due to the fact that the lowest unoccupied molecular orbital dominates the charge transport, and its magnitude can reach several tens of microvolts per kelvin, depending on the contact geometry. On the other hand, we study the suitability of C<sub>60</sub> as an anchoring group in single-molecule junctions. For this purpose, we analyze the transport through several dumbbell derivatives using C<sub>60</sub> as anchors, and we compare the results with those obtained with thiol and amine groups. Our results show that the conductance of C<sub>60</sub>-terminated molecules is rather sensitive to the binding geometry. Moreover, the conductance of the molecules is typically reduced by the presence of the C<sub>60</sub> anchors, which in turn makes the junctions more sensitive to the functionalization of the molecular core with appropriate side groups. Physical Review B ; 85 (2012), 20. - 205403 Zotti, Linda A. Cuevas, Juan Carlos Bilan, Stefan Theoretical study of the charge transport through C<sub>60</sub>-based single-molecule junctions 2012 Pauly, Fabian

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