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Evaluation of interactions between functionalised multi-walled carbon nanotubes and ligand-stabilised gold nanoparticles using surface element integration

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Journal of Computer-Aided Materials Design

Abstract

We report here on the application of Surface Element Integration (SEI) to evaluate the potential energy of interactions between alkane-modified multiwalled carbon nanotubes (MWCNTs) and tetraoctylammonium bromide (TOAB) stabilised gold nanoparticles. The interacting objects are treated as cylinders and spheres, respectively, with corresponding alkyl chains extending perpendicularly from their surfaces. In such case the widely used Derjaguin approximation is invalid. Thus SEI was used to calculate the van der Waals, osmotic and elastic interactions. The results show that it is possible to control the self-assembly process of the gold nanoparticles at the surface of modified MWCNT in terms of size- and type-selectivity.

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Authors and Affiliations

  1. School of Chemistry and Chemical Biology, University College Dublin, Belfield, Dublin 4, Ireland

    Jacek K. Stolarczyk, Toby Sainsbury & Donald Fitzmaurice

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  1. Jacek K. Stolarczyk
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  2. Toby Sainsbury
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  3. Donald Fitzmaurice
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Correspondence to Jacek K. Stolarczyk.

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Stolarczyk, J.K., Sainsbury, T. & Fitzmaurice, D. Evaluation of interactions between functionalised multi-walled carbon nanotubes and ligand-stabilised gold nanoparticles using surface element integration. J Computer-Aided Mater Des 14, 151–165 (2007). https://doi.org/10.1007/s10820-006-9027-8

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  • DOI: https://doi.org/10.1007/s10820-006-9027-8

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