Abstract
How to form carbon nanoscrolls with non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable for studying the combined effects due to the finite-size confinement, the edge-dependent interactions, the interlayer atomic interactions, the mechanical strains, and the magnetic configurations. The complex mechanisms can induce unusual essential properties, e.g., the optimal structures, magnetism, band gaps and energy dispersions. To reach a stable spiral profile, the requirements on the critical nanoribbon width and overlapping length will be thoroughly explored by evaluating the width-dependent scrolling energies. A comparison of formation energy between armchair and zigzag nanoscrolls is useful in understanding the experimental characterizations. The spin-up and spin-down distributions near the zigzag edges are examined for their magnetic environments. This accounts for the conservation or destruction of spin degeneracy. The various curved surfaces on a relaxed nanoscroll will create complicated multi-orbital hybridizations so that the low-lying energy dispersions and energy gaps are expected to be very sensitive to ribbon width, especially for those of armchair systems. Finally, the planar, curved, folded, and scrolled graphene nanoribbons are compared with one another to illustrate the geometry-induced diversity.
Highlights
The optimal structures of CNSs are dependent on the initial conditions, including ribbon widths and internal lengths
The results show that wider CNSs need to have a larger internal length as an initial condition to form the scroll shape, as shown by Figure 3a,b
After the self-consistent field is solved, the stable structure is determined by the equilibrium between the ribbon width and the scroll surface
Summary
Condensed-matter systems purely made up of carbon atoms comprise diamond [1,2], few-layer graphenes [3,4,5], carbon nanotubes [6,7,8], graphene nanoribbons (GNR) [9,10,11,12], nanoscrolls [13,14,15,16] and C60-related fullerenes [17,18,19] These systems exhibit very rich physical, chemical, and material properties, mainly owing to their special structural symmetries and varying dimensionality. The previous studies [35,36] on carbon nanotubes show that the non-cylindrical structures are more prone to exist in the large diameter cases due to the layer–layer interactions Such effects are expected to play an important role in plastic CNSs. In this paper, we investigate the geometric and electronic properties of non-ideal CNSs, and these predicted results are innovative and interesting
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