Preventing Premature Convergence in Evolutionary Structure Determination of Complex Molecular Systems: Demonstration in Few-Nanometer-Sized TiCl4-Capped MgCl2 Nanoplates

Gentoku Takasao; Toru Wada; Hiroki Chikuma; Patchanee Chammingkwan; Minoru Terano; Toshiaki Taniike

doi:10.1021/acs.jpca.2c02112

Preventing Premature Convergence in Evolutionary Structure Determination of Complex Molecular Systems: Demonstration in Few-Nanometer-Sized TiCl₄-Capped MgCl₂ Nanoplates

J Phys Chem A. 2022 Aug 11;126(31):5215-5221. doi: 10.1021/acs.jpca.2c02112. Epub 2022 Aug 2.

Authors

Gentoku Takasao¹, Toru Wada^{1

2}, Hiroki Chikuma¹, Patchanee Chammingkwan^{1

2}, Minoru Terano^{1

2}, Toshiaki Taniike^{1

2}

Affiliations

¹ Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
² DPI, P.O. Box 902, 5600 AX Eindhoven, The Netherlands.

PMID: 35917521
DOI: 10.1021/acs.jpca.2c02112

Abstract

The combination of genetic algorithm-based global search and local geometry optimization enables nonempirical structure determination for complex materials such as practical solid catalysts. However, premature convergence in the genetic algorithm hinders the determination of the global minimum for complicated molecular systems. Here, we implemented a distributed genetic algorithm based on the migration from a structure database for avoiding the premature convergence, and thus we realized the structure determination for TiCl₄-capped MgCl₂ nanoplates with experimentally consistent sizes. The obtained molecular models are featured with a realistic size and nonideal surfaces, representing actual primary particles of catalysts.