Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 32, Pages 14311-14317Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp20924h
Keywords
-
Funding
- FTP [274-08-0408]
- Danish Center for Scientific Computing
- Lundbeck Foundation
- Austrian Science Fund FWF [P20267, P22548]
Ask authors/readers for more resources
Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett., 2010, 10, 4260] we showed how the presence of such transmission nodes near the Fermi energy can be predicted solely from the structure of a conjugated molecule when the energies of the atomic p(z) orbitals do not vary too much. Here we relax the assumption of equal on-site energies and generalize the graphical scheme to molecules containing different atomic species. We use this diagrammatic scheme together with tight-binding and density functional theory calculations to investigate QI in linear molecular chains and aromatic molecules with different side groups. For the molecular chains we find a linear relation between the position of the transmission nodes and the side group p orbital energy. In contrast, the transmission functions of functionalized aromatic molecules generally display a rather complex nodal structure due to the interplay between molecular topology and the energy of the side group orbital.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available