Abstract
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.
Original language | English |
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Pages (from-to) | 548-553 |
Number of pages | 6 |
Journal | Carbon |
Volume | 94 |
DOIs | |
Publication status | Published - 2015 Aug 29 |
ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)