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Issue 20, 2013
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The effects of water molecules on the electronic and structural properties of peptide nanotubes

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Abstract

The self-assembly of short amino acid chains appears to be one of the most promising strategies for the fabrication of nanostructures. Their solubility in water and the possibility of chemical modification by targeting the amino or carboxyl terminus give peptide-based nanostructures several advantages over carbon nanotube nanostructures. However, because these systems are synthesized in aqueous solution, a deeper understanding is needed on the effects of water especially with respect to the electronic, structural and transport properties. In this work, the electronic properties of L-diphenylalanine nanotubes (FF-NTs) have been studied using the Self-Consistent Charge Density-Functional-based Tight-Binding method augmented with dispersion interaction. The presence of water molecules in the central hydrophilic channel and their interaction with the nanostructures are addressed. We demonstrate that the presence of water leads to significant changes in the electronic properties of these systems decreasing the band gap which can lead to an increase in the hopping probability and the conductivity.

Graphical abstract: The effects of water molecules on the electronic and structural properties of peptide nanotubes

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Publication details

The article was received on 06 Nov 2012, accepted on 14 Mar 2013 and first published on 18 Mar 2013


Article type: Paper
DOI: 10.1039/C3CP43952F
Citation: Phys. Chem. Chem. Phys., 2013,15, 7555-7559

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    The effects of water molecules on the electronic and structural properties of peptide nanotubes

    T. Andrade-Filho, F. F. Ferreira, W. A. Alves and A. R. Rocha, Phys. Chem. Chem. Phys., 2013, 15, 7555
    DOI: 10.1039/C3CP43952F

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