Details
| Original language | English |
|---|---|
| Pages (from-to) | 4849-4856 |
| Number of pages | 8 |
| Journal | Small |
| Volume | 12 |
| Issue number | 35 |
| Publication status | Published - 19 Jul 2016 |
Abstract
The charge transport through ferrocene 1,1′-diamine (FDA) molecules between gold electrodes is investigated using the mechanically controllable break junction technique combined with a theoretical framework of density functional theory simulations to understand the physics of these molecular junctions. The characteristic conductances of the molecule are measured at low bias as well as current–voltage (IV) characteristics. By fitting the IV characteristics to the single-level model, the values for the position of the molecular level, mainly responsible for the transport, and its coupling to the leads, are obtained. The influence of the binding sites, molecular conformation, and electrode distance are systematically studied from a theoretical perspective. While a strong dependence of conductance on the adsorption geometry is found, the decrease of conductance as a function of electrode distance arises mainly from a decrease of coupling strength of the molecular electronic orbitals through a reduced overlap and, to a lesser extent, from a shift of their alignment with respect to the Fermi energy.
Keywords
- charge transport, density functional theory, ferrocene diamine, molecular break junctions, quantum transport
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
- Biotechnology
- Materials Science(all)
- Biomaterials
- Chemistry(all)
- Materials Science(all)
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In: Small, Vol. 12, No. 35, 19.07.2016, p. 4849-4856.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Charge Transport through Ferrocene 1,1′-Diamine Single-Molecule Junctions
AU - Kanthasamy, Karthiga
AU - Ring, Markus
AU - Nettelroth, Dennes
AU - Tegenkamp, Christoph
AU - Butenschön, Holger
AU - Pauly, Fabian
AU - Pfnür, Herbert
PY - 2016/7/19
Y1 - 2016/7/19
N2 - The charge transport through ferrocene 1,1′-diamine (FDA) molecules between gold electrodes is investigated using the mechanically controllable break junction technique combined with a theoretical framework of density functional theory simulations to understand the physics of these molecular junctions. The characteristic conductances of the molecule are measured at low bias as well as current–voltage (IV) characteristics. By fitting the IV characteristics to the single-level model, the values for the position of the molecular level, mainly responsible for the transport, and its coupling to the leads, are obtained. The influence of the binding sites, molecular conformation, and electrode distance are systematically studied from a theoretical perspective. While a strong dependence of conductance on the adsorption geometry is found, the decrease of conductance as a function of electrode distance arises mainly from a decrease of coupling strength of the molecular electronic orbitals through a reduced overlap and, to a lesser extent, from a shift of their alignment with respect to the Fermi energy.
AB - The charge transport through ferrocene 1,1′-diamine (FDA) molecules between gold electrodes is investigated using the mechanically controllable break junction technique combined with a theoretical framework of density functional theory simulations to understand the physics of these molecular junctions. The characteristic conductances of the molecule are measured at low bias as well as current–voltage (IV) characteristics. By fitting the IV characteristics to the single-level model, the values for the position of the molecular level, mainly responsible for the transport, and its coupling to the leads, are obtained. The influence of the binding sites, molecular conformation, and electrode distance are systematically studied from a theoretical perspective. While a strong dependence of conductance on the adsorption geometry is found, the decrease of conductance as a function of electrode distance arises mainly from a decrease of coupling strength of the molecular electronic orbitals through a reduced overlap and, to a lesser extent, from a shift of their alignment with respect to the Fermi energy.
KW - charge transport
KW - density functional theory
KW - ferrocene diamine
KW - molecular break junctions
KW - quantum transport
UR - http://www.scopus.com/inward/record.url?scp=84978727278&partnerID=8YFLogxK
U2 - 10.1002/smll.201601051
DO - 10.1002/smll.201601051
M3 - Article
AN - SCOPUS:84978727278
VL - 12
SP - 4849
EP - 4856
JO - Small
JF - Small
SN - 1613-6810
IS - 35
ER -