Feature-Rich Geometric and Electronic Properties of Carbon Nanoscrolls

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.

Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations

“…CNSs have a high surface areato-volume ratio and tunable pore size, making them ideal for various applications such as energy storage [7,8], catalysis [1,9], drug delivery [10], and gigahertz breathing oscillators [11,12]. Additionally, they exhibit remarkable mechanical and electronic properties and thermal conductivity similar to CNTs and graphene [13][14][15][16][17].…”