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Volume 186, 2016
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Effects of co-ordination number on the nucleation behaviour in many-component self-assembly

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Abstract

We report canonical and grand-canonical lattice Monte Carlo simulations of the self-assembly of addressable structures comprising hundreds of distinct component types. The nucleation behaviour, in the form of free-energy barriers to nucleation, changes significantly as the co-ordination number of the building blocks is changed from 4 to 8 to 12. Unlike tetrahedral structures – which roughly correspond to DNA bricks that have been studied in experiments – the shapes of the free-energy barriers of higher co-ordination structures depend strongly on the supersaturation, and such structures require a very significant driving force for structure growth before nucleation becomes thermally accessible. Although growth at high supersaturation results in more defects during self-assembly, we show that high co-ordination number structures can still be assembled successfully in computer simulations and that they exhibit self-assembly behaviour analogous to DNA bricks. In particular, the self-assembly remains modular, enabling in principle a wide variety of nanostructures to be assembled, with a greater spatial resolution than is possible in low co-ordination structures.

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Publication details

The article was received on 02 Sep 2015, accepted on 14 Sep 2015 and first published on 21 Sep 2015


Article type: Paper
DOI: 10.1039/C5FD00135H
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Faraday Discuss., 2016,186, 215-228
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    Effects of co-ordination number on the nucleation behaviour in many-component self-assembly

    A. Reinhardt, C. P. Ho and D. Frenkel, Faraday Discuss., 2016, 186, 215
    DOI: 10.1039/C5FD00135H

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