Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2003-12-18
Phys. Rev. B 69, 85403 (2004)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
To appear in Phys. Rev. B. (Higher-quality figures available upon request to ayxue@chem.nwu.edu)
Scientific paper
10.1103/PhysRevB.69.085403
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles based self-consistent matrix Green's function method, we find that depending on the end group, transport through the molecule can be mediated by either near-resonant-tunneling or off-resonant-tunneling and the conductance of the molecule varies over more than two orders of magnitude. Despite the symmetric device structure of all the molecules studied, the applied bias voltage can be dropped either equally between the two metal-molecule contacts or mostly across the source (electron-injecting) contact depending on the potential landscape across the molecular junction at equilibrium.
Ratner Mark A.
Xue Yongqiang
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