Modeling of the Halloysite Spiral Nanotube

Abstract

A computational SCC-DFTB investigation dealing with the structure of hydrated and anhydrous halloysite nanotubes with a spiral geometry is reported. The peculiar characteristics of these systems are described in terms of tetrahedral and octahedral distortions, of hydrogen bonds geometries involving water molecules and the surfaces in the hydrated nanotube, and of the interlayer interactions in the anhydrous one. When the properties of the spiral nanotube are compared with those of the kaolinite sheet, a certain degree of intrinsic disorder in the halloysite systems is revealed, due to the intrinsic nature of the spiral folding. This is particularly evident in the hydrogen bonds network occurring in the hydrated nanotube.