First-principles calculation of the conductance of a single 4,4 bipyridine molecule
- Hou, SM
- Zhang, JX
- Li, R
- Ning, J
- Han, RS
- Shen, ZY
- Zhao, XY
- Xue, ZQ
- Wu, Q
DOIAbstract
The conductance of a single 4,4 bipyridine (44BPD) molecule connected to two gold electrodes is calculated using a density functional theory based Green function method. The atomic geometry of such a molecular junction is constructed from the optimized structure of a gold trimer-44BPD-gold trimer complex. Resonant conduction is the main feature of its transport properties. The magnitude of the transmission coefficient at the Fermi level is determined to be T = 1.01 x 10(-2), which is in excellent agreement with the experimental value. The dependence of the transmission on the Au-N bond length and the torsion angle is also discussed.http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WO...
Add to ORKG