A theoretical study was made of hydroxyl vacancies in aluminosilicate singlewalled

metal-oxide nanotubes. Defects were introduced on both sides of the tube

walls and led to occupied and empty states in the band-gap which were highly

localized both in energy and in real space. Different magnetization states were

found, depending upon the chemical composition and the specific side with respect

to the tube cavity. The defect-induced perturbations to the pristine electronic

structure were related to the electrostatic polarization across the tube walls and the

resultant change in Lewis acid–base reactivity. A general approach towards a

quantitative evaluation of both the polarization across the tube walls and the tube

excluded volume was proposed.

Hydroxyl Vacancies in Single-Walled Aluminosilicate and Aluminogermanate

Nanotubes. G.Teobaldi, N.S.Beglitis, A.J.Fisher, F.Zerbetto, W.A.Hofer: Journal

of Physics - Condensed Matter, 2009, 21[19], 195301