Structural and electronic properties of graphitic nanowiggles

Recent experiments have demonstrated a viable bottom-up strategy to produce narrow and highly ordered nanoribbons, including complex segmented structures called graphitic nanowiggles (GNWs). These defect-free systems are made of successive repetitions of finite-sized graphitic nanoribbons (GNRs) regularly connected at a given angle. Theoretical calculations have shown that these systems exhibit emergent and versatile properties at a level even higher than that found in their basic GNR constituents. Their main structural characteristic is the presence of multiple edge-dependent domains. This atomic structure has a marked influence on their physical properties since GNWs with at least one zigzag sector were shown to accommodate multiple magnetic states. The present detailed study shows how these properties vary with the details of the geometry. We also provide a quantum-mechanics-based explanation for the origin of GNW's multiple magnetic states. We find that the electronic structure of a GNW is sensitively dependent on the specific way its basic sectors are assembled, as well as on the details of the spin alignment along its edges. As a result, GNWs provide a new means to tune and design systems with desired electronic structure.