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Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization.

Published version
Peer-reviewed

Type

Article

Change log

Abstract

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.

Description

Keywords

34 Chemical Sciences, 3406 Physical Chemistry, 3407 Theoretical and Computational Chemistry, 7 Affordable and Clean Energy

Journal Title

J Phys Chem A

Conference Name

Journal ISSN

1089-5639
1520-5215

Volume Title

125

Publisher

American Chemical Society (ACS)