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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 18:17 |
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Conference: Bucharest University Faculty of Physics 2014 Meeting
Section: Solid State Physics and Materials Science
Title:
Transport in ferrocene single molecules with spinning rings
Authors:
Adela NICOLAEV, G.A. NEMNES
Affiliation:
University of Bucharest, Faculty of Physics, Materials and Devices for
Electronics and Optoelectronics Research Center, P.O. Box MG-11, 077125
Magurele-Ilfov, Roumania
E-mail
adela@solid.fizica.unibuc.ro
Keywords:
transport, simulations, ferrocene
Abstract:
Ferrocene (Fe(C_5H_5)_2) is an organometallic compound consisting of two
cyclopentadienyl (Cp) rings bound on opposite sites of a central metal atom. The two Cp rings may be orientated in the two extrems of either an eclipsed (D5h) or
staggered (D5d) conformation. The interaction of ferrocene with two Au electrodes
has been theoretically studied using density functional theory. One Cp ring is fixed by the two electrodes, while the second one is able to rotate.
The transport properties of a single ferrocene molecule were investigated using the non-equilibrium Green's function formalism for quantum transport. The obtained
results point out the changes in the transmission function as the relative
rotation angle between the two Cp rings is increased, which may be exploited in
nanomechanical electronic devices.
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