Structures of filled ice nanotubes inside carbon nanotubes.

Takaiwa, D.; Koga, K.; Tanaka, H.

We report ordered structures of water in carbon nanotubes that are different from previously found n-gonal ice nanotubes and may be called filled ice nanotubes. Spontaneous formation of the filled ice nanotubes is observed in molecular dynamics (MD) simulations of water at fixed densities and a fixed temperature. Outer layers of filled ice nanotubes are characterized by a roll-up vector (n, m) while inner files of molecules do not have definite ordered structures. With this notation the filled ice nanotubes are of the (6, 0), (7, 0), (8, 0) and (8, 1) types, the last of which has a helical structure in its outer layer whereas the outer layers of the first three have the same achiral structures as the n-gonal ice nanotubes. Structure analysis is done for their hydrogen-bond networks and average dipole moments.

HYDROGEN bonding; CARBON nanotubes; MOLECULAR dynamics; SIMULATION methods & models; DIPOLE moments

Molecular Simulation, 2007, Vol 33, Issue 1/2, p127

0892-7022

Academic Journal

10.1080/08927020601059893