Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study.

Morari, C.;Rignanese, Gian-Marco;Melinte, Sorin
(2007) Physical Review B, Condensed matter and materials physics — Vol. 76, n° 11, p. 115428 (2007)

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Abstract
Using first-principles calculations, we study the electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules sandwiched between two Pt(111) and Pd(111) electrodes. For these metal-molecule-metal systems, we calculate the total and local density of states and the charge transfers. Our results suggest that the tunneling is the dominant mechanism of charge transport. By inducing a shift of the Fermi level of about 2 eV via an additional gate electrode, the electronic transmission could be significantly increased through the metal-1-4, phenylene diisocyanide-metal systems, but a higher voltage would be required in the metal-1-4, dicyanobenzene-metal devices.
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Morari, C., Rignanese, G.-M., & Melinte, S. (2007). Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study. Physical Review B, Condensed matter and materials physics, 76(11), 115428. https://doi.org/10.1103/PhysRevB.76.115428 (Original work published 2007)