Zipping and unzipping of nanoscale carbon structures

Abstract

We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and non-hydrogenated zigzag or armchair edges have high propensity to merge into a bigger flake or a nanotube (the formation of a single carbon-carbon bond lowers the total energy of the system by up to 6.22 eV). Conversely, the line of the $s{p}^2$ carbon bonds (common for pure carbon structures such as graphene or a carbon nanotube) converted into the $s{p}^3$ type by hydrogenation shows an ability to disassemble the original structure by cutting it along the line of the modified bonds. These structural transformations provide us with an understanding of the behavior of mobile carbon structures in solution and a distinct scenario of how to preserve the original structure which would be a crucial issue for their application in carbon-based electronics.

7 pages, 6 figures

References in corpus (10)

• Electric Field Effect in Atomically Thin Carbon Films
• Half-Metallic Graphene Nanoribbons
• Control of graphene's properties by reversible hydrogenation
• Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
• Graphane: a two-dimensional hydrocarbon
• Graphene Nano-Ribbon Electronics
• Properties of Graphene: A Theoretical Perspective
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Understanding adsorption of hydrogen atoms on graphene
• Graphene to Graphane: A Theoretical Study

Cited by in corpus (1)

• Morphological Similarities between Single-walled Nanotubes and Tubelike Structures of Polymers with Strong Adsorption Affinity to Nanowires