Nano Archive

Structural model and computer Modeling study of allophane

Creton, Benoit and Bougeard, Daniel and Smirnov, Konstantin S. and Guilment, Jean and Poncelet, Olivier (2008) Structural model and computer Modeling study of allophane. JOURNAL OF PHYSICAL CHEMISTRY C, 112 (2). pp. 358-364.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0738412

Abstract

A model of an allophane nanoball is proposed. The model structure is characterized by a Si/Al ratio of 0.49, has external and internal diameters of 50 and 40 A, respectively, and contains six holes of about 7 A size connecting the internal void of the nanoball with external space. The calculated XRD pattern and Raman spectrum of the structure are in a good agreement with the corresponding experimental data. Molecular dynamics calculations of hydrated allophane have shown that the model reproduces the main experimental findings such as the adsorption of water molecules in the void of allophane or the exchange between the ``internal'' and ``external'' water. The adsorption of water molecules occurs mostly in the regions with negative electrostatic potential, where the molecules find an environment close to that in bulk liquid water that explains the high water retention by this aluminosilicate. The allophane, model can be used as a basis in further refinements of its structure as well as in molecular modeling studies of this aluminosilicate.

Item Type:Article
Uncontrolled Keywords:allophane-nanoball-XRD-Raman Spectrum-molecular dynamics - aluminosilicates
Subjects:Analytical Science > Microscopy and probe methods
Material Science > Nanochemistry
ID Code:5988
Deposited By:IoN
Deposited On:01 Sep 2009 11:04
Last Modified:01 Sep 2009 11:04

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