Structures and Electrical Transport of Water Molecular Nanotubes Embedded in Carbon Nanotubes (This paper has been published in Journal of Chemical Physics 128,034707(2008), IF=3.4)

摘要

In this paper, ice nanotubes confined in carbon nanotubes are investigated by molecular dynamics. The trigoal, square, pentagonal and hexagonal water tubes are obtained respectively. The current-voltage (I-V) curves of water nanotubes are found to be non-linear, and fluctuations of conductance spectra of these ice nanotubes show that the transport properties of ice nanotubes are quite different with that of bulk materials. Our studies indicate that the conductance gap of ice nanotube is related to the difference value from the Fermi energy Ef to the nearest molecular energy level E0. Increasing the diameter of a water molecular nanostructure results in the increase of the conductance.