Atomic structure, electronic properties, and thermal stability of diamond-like nanowires and nanotubes

Abstract

Density functional tight-binding calculations are used to investigate the structure, electronic properties, energy stability, and thermal behavior (0–1500 K) of extended monolithic (nanowires) and hollow (nanotubes) diamond-like carbon nanostructures. The results indicate that diamond-like nanowires and nanotubes may be both metallic and semiconducting, depending on their morphology and size. A new type of hybrid (sp ³ + sp ²) nanostructure is identified, which has the form of a monolithic diamond-like (sp ³) wire inside a graphite-like (sp ²) shell. Diamond-like nanowires are shown to be more stable than nanotubes of comparable size.