title: Hydroxyl vacancies in single-walled aluminosilicate and aluminogermanate nanotubes.
abstract: We report a theoretical study of hydroxyl vacancies in aluminosilicate and aluminogermanate single-walled metal-oxide nanotubes. Defects are introduced on both sides of the tube walls and lead to occupied and empty states in the band gap which are highly localized both in energy and in real space. Different magnetization states are found depending on both the chemical composition and the specific side with respect to the tube cavity. The defect-induced perturbations to the pristine electronic structure are related to the electrostatic polarization across the tube walls and the ensuing 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 is also proposed and discussed on an electrostatic basis.
authors.affiliation: Surface Science Research Centre, Department of Chemistry, University of Liverpool, Liverpool L69 3BX, UK.
authors.forename: Gilberto
authors.initials: G
authors.lastname: Teobaldi
authors.forename: Nikolaos S
authors.initials: NS
authors.lastname: Beglitis
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Fisher
authors.forename: Francesco
authors.initials: F
authors.lastname: Zerbetto
authors.forename: Werner A
authors.initials: WA
authors.lastname: Hofer