Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional†
Abstract
Imogolite (Al2(OH)3SiO3OH) single-walled
- This article is part of the themed collection: Modelling of Materials
* Corresponding authors
a
Dipartimento di Chimica IFM, Università di Torino and NIS -Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, Torino, Italy
E-mail:
raffaella.demichelis@unito.it
Web: http://www.nis.unito.it
b Institut des Sciences de la Terre de Paris (UMR 7193 UPMC-CNRS), UPMC - Paris Universitas, France
c Dipartimento di Scienze e Tecnologie Avanzate, Università del Piemonte Orientale, Via Bellini 25/G, Alessandria, Italy
Imogolite (Al2(OH)3SiO3OH) single-walled
R. Demichelis, Y. Noël, P. D'Arco, L. Maschio, R. Orlando and R. Dovesi, J. Mater. Chem., 2010, 20, 10417 DOI: 10.1039/C0JM00771D
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