Interface sensitivity in quantum transport through single molecules

By the density-functional-derived tight-binding model, the quantum transport properties of single phenalenyl-based molecules are investigated. We find that the transport character of the system can be tuned from the semiconductive to the metallic just by changing the sites connected to the electrodes or by substituting the central atom of the phenalenyl with the boron atom. This shows that designing not only molecules but also interface structures is highly important in single molecular electronic devices.