Using both tight-binding model and ab initio calculations, we investigate a system of polyene-bridged armchair carbon nanotube electrodes to address quantum transport through junctions with multiple conjugated molecules. Both one-polyene and two-polyene cases are considered. The ab initio results of the two-polyene cases show the interference effect in transmission and its strong dependence on the configuration of contact sites. This agrees with the tight-binding model. In addition, the discrepancy brought by ab initio relaxation provides an insight into how the junction's geometry, bonding, and effective potential influence the transmission spectra.
ASJC Scopus subject areas
- 化學 (全部)