Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Crystallization, Nucleation and Self-Assembly

CPP 21.3: Vortrag

Montag, 16. März 2020, 15:30–15:45, ZEU 255

Crystal structure prediction for benzene using basin-hopping global optimisation — •Atreyee Banerjee1 and David Wales21MPIP — 2Cambridge University

Organic molecules can be stable in distinct crystalline forms known as polymorphs, which are important for industrial application. Here we use basin-hopping global optimization [1] to predict different low energy structures for crystalline benzene. An anisotropic pair potential is employed using rigid benzene molecules and periodic boundary conditions [2]. We find that basin-hopping can rapidly locate most of the stable crystal structures even for a small cell, validating the methodology as well as the accuracy of the potential. We adopted a recently developed methodology where the supercell is adjusted dynamically to contain the cutoff radius for the real space interaction. During the basin-hopping run, we find a number of unphysical structures that are eliminated by choosing a larger system size. A critical size of the cell is proposed in order to eliminate the system-size effects. Our results suggest that the basin-hopping framework is effective for structure prediction of crystalline systems, in addition to clusters and biomolecules, without additional information from experimental data or symmetry constraints.

[1] D.J. Wales and J. P. K Doye, J. Phys. Chem. A, 101, 5111, 1997.
[2] T. S. Totton, A. J. Misquitta, and M. Kraft, J. Chem. Theory Comput., 6, 683, 2010.

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