Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles

Joost de Graaf*, Laura Filion, Matthieu Marechal, Rene van Roij, Marjolein Dijkstra

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, we describe the way to set up the floppy-box Monte Carlo (FBMC) method [L. Filion, M. Marechal, B. van Oorschot, D. Pelt, F. Smallenburg, and M. Dijkstra, Phys. Rev. Lett. 103, 188302 (2009)] to predict crystal-structure candidates for colloidal particles. The algorithm is explained in detail to ensure that it can be straightforwardly implemented on the basis of this text. The handling of hard-particle interactions in the FBMC algorithm is given special attention, as (soft) short-range and semi-long-range interactions can be treated in an analogous way. We also discuss two types of algorithms for checking for overlaps between polyhedra, the method of separating axes and a triangular-tessellation based technique. These can be combined with the FBMC method to enable crystal-structure prediction for systems composed of highly shape-anisotropic particles. Moreover, we present the results for the dense crystal structures predicted using the FBMC method for 159 (non) convex faceted particles, on which the findings in [J. de Graaf, R. van Roij, and M. Dijkstra, Phys. Rev. Lett. 107, 155501 (2011)] were based. Finally, we comment on the process of crystal-structure prediction itself and the choices that can be made in these simulations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767529]

Original languageEnglish
Article number214101
Number of pages11
JournalThe Journal of Chemical Physics
Volume137
Issue number21
DOIs
Publication statusPublished - 7 Dec 2012

Keywords

  • SHAPED COLLOIDAL NANOCRYSTALS
  • SILVER NANOPARTICLES
  • DYNAMICS SIMULATIONS
  • GOLD NANOPARTICLES
  • COMPLEX STRUCTURES
  • LATTICE PACKINGS
  • PHASE-BEHAVIOR
  • SEEDED GROWTH
  • EQUILIBRIUM
  • TETRAHEDRA

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