Pregled bibliografske jedinice broj: 517257
Conductance of a phenylene-vinylene molecular wire
Conductance of a phenylene-vinylene molecular wire // Nano-Molecular Analysis for Emerging Technologies IV
Teddington: National Physics Laboratory, 2010. (predavanje, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 517257 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
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
/ - Teddington : National Physics Laboratory, 2010
Skup
Nano-Molecular Analysis for Emerging Technologies IV
Mjesto i datum
Teddington, Ujedinjeno Kraljevstvo, 09.11.2010. - 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
Projekti:
098-0352828-3118 - Elektronska svojstva hibridnih nanostruktura (Crljen, Željko, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Profili:
Željko Crljen
(autor)