Cantele, Giovanni Lee, Young-Su Ninno, Domenico Marzari, Nicola 2024-01-20T20:33:10Z 2024-01-20T20:33:10Z 2021-09-05 2009-10 1530-6984 https://pubs.kist.re.kr/handle/201004/132083 We characterize the transport 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. English AMER CHEMICAL SOC HALF-METALLICITY HYDROGENATION TRANSPORT DEFECTS Spin Channels in Functionalized Graphene Nanoribbons Article 10.1021/nl901557x 1 NANO LETTERS, v.9, no.10, pp.3425 - 3429 NANO LETTERS 9 10 3425 3429 scie scopus 000270670500008 2-s2.0-72849118063 Chemistry, Multidisciplinary Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Article HALF-METALLICITY HYDROGENATION TRANSPORT DEFECTS