The electronic transport through a single molecular enamel wire such as an inclusion complex between polythiophene (PT) and β-cyclodextrin (β-CD) molecules has been investigated by the nonequilibrium Green's function formalism of quantum transport and density functional theory (DFT) of electronic structures using local orbital basis sets. Major conducting channels in all structures correspond to the states extended along the entire length of the system. Encapsulating PT in β-CDs might be a good method for obtaining an isolated single molecular wire, practicularly if accompanied by doping in order to enhance the conductance.
- DFT method
- Electron transport
- Molecular enamel wire
- Nonequlibrium Green's function technique