| Summary: | 博士 === 國立成功大學 === 物理學系 === 102 === Geometry-induced rich electronic properties in graphene nanoribbon are investigated by the first-principles calculations. Three types of graphene nanoribbons (curved, bilayer and folding graphene nanoribbons) are revealed to display the fundamental properties, such as optimal structures, ground state energies, magnetic moments, band structures, band gaps, band-edge states and density of states. Their electronic properties are dominated by the curvature effect, stacking effect, edge-edge interaction, and spin arrangements, etc. These properties can be modulated by the curvatures or the stacking configurations, and thus the metal-semiconductor transitions can be characterized. Specifically, for the zigzag systems, interesting features are displayed: the destruction or generation of magnetism and the splitting of spin-up and spin-down states. Versatile and intricate structures are exhibited in the density of states, including their forms, peak number, intensity and energy.
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