文摘
By using first-principles calculations, we investigate the electronic structures and transport properties of a self-assembled Fe2鈥揚TCDA chain. This experimentally observed chain can grow as long as a few tens of nanometers and our calculations suggest that it conducts as a half-metal. Spin-polarized transport properties are attributed to conducting bands of the minority spin near the Fermi energy, raised by the hybridization between orbitals of the molecule and the iron atoms, while a band gap of the majority spin exists. Moreover, this system features a highly spin-polarized negative differential resistance, due to the alignment of conducting bands and the match of their symmetries, which can be integrated to build multifunction spintronic devices.