Electronic transport in biphenyl single-molecule junctions with carbon nanotubes electrodes: The role of molecular conformation and chirality

We investigate, by means of ab initio calculations, electronic transport in molecular junctions composed of a biphenyl molecule attached to metallic carbon nanotubes. We find that the conductance is proportional to cos{sup 2} {theta}, with {theta} the angle between phenyl rings, when the Fermi level...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2010-08, Vol.82 (8), Article 085402
Main Authors: Brito Silva, C. A., da Silva, S. J. S., Granhen, E. R., Leal, J. F. P., Del Nero, J., Pinheiro, F. A.
Format: Article
Language:English
Subjects:
AROMATICS
BIPHENYL
CARBON
CARRIER MOBILITY
CHIRALITY
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
ELEMENTS
ENERGY GAP
ENERGY LEVELS
FERMI LEVEL
HYDROCARBONS
MOBILITY
MOLECULES
NANOSCIENCE AND NANOTECHNOLOGY
NANOSTRUCTURES
NANOTUBES
NONMETALS
ORGANIC COMPOUNDS
PARTICLE PROPERTIES
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Summary:We investigate, by means of ab initio calculations, electronic transport in molecular junctions composed of a biphenyl molecule attached to metallic carbon nanotubes. We find that the conductance is proportional to cos{sup 2} {theta}, with {theta} the angle between phenyl rings, when the Fermi level of the contacts lies within the frontier molecular orbitals energy gap. This result, which agrees with experiments in biphenyl junctions with nonorganic contacts, suggests that the cos{sup 2} {theta} law has a more general applicability, irrespective of the nature of the electrodes. We calculate the geometrical degree of chirality of the junction, which only depends on the atomic positions, and demonstrate that it is not only proportional to cos{sup 2} {theta} but also is strongly correlated with the current through the system. These results indicate that molecular conformation plays the preponderant role in determining transport properties of biphenyl-carbon nanotubes molecular junctions.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.82.085402