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Programming patchy particles to form complex periodic structures

Daniel F. Tracey, Eva G. Noya and Jonathan P.K. Doye

J. Chem. Phys. 151, 224506 (2019)


We introduce a scheme to design patchy particles so that a given target crystal is the global free-energy minimum at sufficiently low temperature. A key feature is a torsional component to the potential that only allows binding when particles have the correct relative orientations. In all examples studied, the target crystal structures readily assembled on annealing from a low-density fluid phase, albeit with the simpler target structures assembling more rapidly. The most complex example was a clathrate with 46 particles in its primitive unit cell. We also explored whether the structural information encoded in the particle interactions could be further reduced. For example, removing the torsional restrictions led to the assembly of an alternative crystal structure for the BC8-forming design, but the more complex clathrate design was still able to assemble because of the greater remaining specificity.

The full paper is available from The Journal of Chemical Physics and arXiv.org.
The paper has also been featured in a Scilight and was selected for JCP's 2019 Editors' Choice