Stability of Gold Nanotubes

Abstract—The energetic stability of gold nanotubes is studied over wide diameter and chiral angle ranges. The simulation is conducted in terms of the density functional theory using periodic boundary conditions. The cohesive energies of gold nanotubes are found to monotonically decrease as the nanotube radius increases and to approach the cohesive energy of a two-dimensional gold monolayer at a radius of about 6.5 Å. For nanotubes of similar radii, (n, n) nanotubes have the maximum stability. As follows from a comparison with continuum mechanics predictions, the effective wall thickness of a gold nanotube decreases monotonically with increasing radius. Our ab initio molecular dynamics simulation indicates that gold nanotubes should be stable at room temperature.