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Effects of co-ordination number on the nucleation behaviour in many-component self-assembly.

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Reinhardt, Aleks 
Ho, Chon Pan 


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.



Computer Simulation, DNA, Models, Chemical, Models, Molecular, Monte Carlo Method, Nanostructures, Thermodynamics

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Faraday Discuss

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Royal Society of Chemistry (RSC)
Engineering and Physical Sciences Research Council (EP/I001352/1)
This work was supported by the Engineering and Physical Sciences Research Council [Programme Grant EP/I001352/1]. Research carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the US Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704.