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Conductance of a phenylene-vinylene molecular wire


Crljen, Željko
Conductance of a phenylene-vinylene molecular wire // Nano-Molecular Analysis for Emerging Technologies IV
Teddingtonu, Middlesex, U.K.: National Physics Laboratory, 2010. (predavanje, međunarodna recenzija, sažetak, znanstveni)


Naslov
Conductance of a phenylene-vinylene molecular wire

Autori
Crljen, Željko

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Nano-Molecular Analysis for Emerging Technologies IV / - Teddingtonu, Middlesex, U.K. : National Physics Laboratory, 2010

Skup
Nano-Molecular Analysis for Emerging Technologies IV

Mjesto i datum
Teddingtonu, Middlesex, U.K, 9. 11. - 11. 11. 2010

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Molecular conductance; Nonequilibrium electron transport; Density functional calculations;

Sažetak
The conductance of certain classes of pi-conjugated molecules: phenyl ethylene oligomers (Tour wires), phenylene vinylene oligomers (OPV) and polyynes between gold contacts has been investigated. The influence of the contact gap geometry on the transport has been studied for elongated and contracted gaps, as well as various molecular conformations. The calculated current-voltage characteristics show an unusual increase in the low bias conductance with the contact separation. In contrast, for compressed junctions the conductance displays only a very weak dependence on both the separation and related molecular conformation. With the dominant transport contribution arising from the π system of the frontier junction orbitals, all the predicted increases in the conductance arise from the better band alignment between relevant frontier orbitals at the non-equilibrium geometries at the expense of weaker coupling with the contacts. The results also show that pi-conjugated molecules show good molecular wire properties, with the metallic-like conductance in polyynes, which controllably reduces down with the number of phenyl rings in phenyl type oligomers.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
098-0352828-3118 - Elektronska svojstva hibridnih nanostruktura (Željko Crljen, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Autor s matičnim brojem:
Željko Crljen, (7066)