Structure and formation of H2Ti3O7 nanotubes in an alkali environment -: art. no. 014104

The structure and growth of H2Ti3O7-type nanotubes have been studied by first-principle calculations. It is shown that the asymmetry in the distribution of hydrogen on the two sides of the surface layer of a H2Ti3O7 crystal plate provides a sufficient driving force for the formation of the H2Ti3O7 nanotube. Hydrogen deficiency on one side of the surface layer of a H2Ti3O7 plate results in a surface tension that increases with increasing hydrogen deficiency and may eventually overcome the coupling from the layers beneath driving the surface layer to peel off from the crystal plate and roll into a tubular structure. While the radius of the resultant nanotube is determined mainly by the layer coupling energy, the thickness of the tube wall is determined by the residual charges on the peeled surface layer. Both the radius and the wall thickness may in principle be controlled via modifying the layer coupling strength and the net charges on the surface.