Cantele Giovanni, Lee Young-Su, Ninno Domenico, Marzari Nicola
Coherentia CNR-INFM and Universita di Napoli Federico II, Dipartimento di Scienze Fisiche, Complesso Universitario Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy.
Nano Lett. 2009 Oct;9(10):3425-9. doi: 10.1021/nl901557x.
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects, and vacancies. We find that the edge metallic states are preserved under a variety of chemical environments, while bulk conducting channels can be easily destroyed by either hydrogenation or ion or electron beams, resulting in devices that can exhibit spin conductance polarization close to unity.
