Feature-rich Geometric and Electronic Properties of Carbon Nanoscrolls

TL;DR

This study uses first-principles calculations to explore the formation, stability, and electronic properties of carbon nanoscrolls, revealing how geometry, edge effects, and magnetic configurations influence their unique features.

Contribution

It provides a detailed first-principles analysis of the formation energies, magnetic properties, and electronic structures of carbon nanoscrolls with various geometries and edge configurations.

Findings

Optimal structures depend on nanoribbon width and overlap length.

Armchair and zigzag nanoscrolls have different formation energies.

Magnetic distributions vary near zigzag edges, affecting spin degeneracy.

Abstract

How to form carbon nanoscrolls with the non-uniform curvatures is worthy of a detailed investigation. The first-principles method is suitable in 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 the unusual essential properties, e.g., the optimal structures, magnetisms, 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 $W$-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 the 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, scrolled graphene nanoribbons are compared with one another to illustrate the geometry-induced diversity.