Chemical Modelling: Volume 12
Nanotubes with well-defined structure: imogolites
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Published:18 Nov 2015
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Special Collection: 2015 ebook collection
Luciana Guimarães, Maicon P. Lourenço, Hélio A. Duarte, 2015. "Nanotubes with well-defined structure: imogolites", Chemical Modelling: Volume 12, Michael Springborg, Jan-Ole Joswig
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Imogolites (aluminosilicate and aluminogermanate) are nanotubes (NTs) with well-defined diameter and chirality that can be synthesized in aqueous solution in mild conditions. It has been shown that the diameter and the single- or double-walled NT formation can be controlled depending on the synthesis parameters such as anionic ligands, temperature, pH and reactant concentration. In this chapter, the advances for understanding at a molecular level the remarkable properties of imogolites, their stability and formation mechanism are reviewed highlighting the computational chemistry contribution. Different theoretical methods have been used, in special the Self-Consistent-Charge Density-Functional Tight-Binding method (SCC-DFTB), the most used for investigating imogolites, is here briefly described.