Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization

Banerjee, Atreyee; Jasrasaria, Dipti; Niblett, Samuel P.; Wales, David J.

doi:10.1021/acs.jpca.1c00903

Title: Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization

Journal Article · Wed Apr 21 00:00:00 EDT 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c00903· OSTI ID:1779549

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Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom, Max Planck Institute for Polymer Research, 55128 Mainz, Germany
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom, Department of Chemistry, University of California, Berkeley, California 94609, United States
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom, Department of Chemistry, University of California, Berkeley, California 94609, United States, Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94609, United States
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

Organic molecules can be stable in distinct crystalline forms, known as polymorphs, which have significant consequences for industrial applications. Here, we predict the polymorphs of crystalline benzene computationally for an accurate anisotropic model parametrized to reproduce electronic structure calculations. We adapt the basin-hopping global optimization procedure to the case of crystalline unit cells, simultaneously optimizing the molecular coordinates and unit cell parameters to locate multiple low-energy structures from a variety of crystal space groups. We rapidly locate all the well-established experimental polymorphs of benzene, each of which corresponds to a single local energy minimum of the model. Our results show that basin-hopping can be both an efficient and effective tool for polymorphic crystal structure prediction, requiring no a priori experimental knowledge of cell parameters or symmetry.

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Research Organization:: Max Planck Inst. for Polymer Research, Mainz (Germany); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019323; AC02-05CH11231

OSTI ID:: 1779549

Alternate ID(s):: OSTI ID: 1781780; OSTI ID: 1814153

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Vol. 125 Journal Issue: 17; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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