Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations

Details Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations

2007-05-23

arxiv.org/abs/0705.3409v1

J. Chem. Phys. 127, 144107 (2007)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

6 pages, 7 figures

Scientific paper

10.1063/1.2770718

We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures - by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the basis set in the ab initio calculation. It is shown that the position of the Fermi energy in the transport gap is sensitive to the molecule-lead charge transfer which is affected by the size of basis set. This can dramatically change, by orders of magnitude, the conductance for long molecules, though the effect is only minor for short ones. A resonance around the Fermi energy tends to pin the position of the Fermi energy and suppress this effect. The result is discussed in comparison with experimental data.

Affiliated with

Also associated with

No associations

Rating

Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-402208