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

被引：2

作者：

Takasao, Gentoku ^{[1
]}

Wada, Toru ^{[1
,2
]}

Chikuma, Hiroki ^{[1
]}

Chammingkwan, Patchanee ^{[1
,2
]}

Terano, Minoru ^{[1
,2
]}

Taniike, Toshiaki ^{[1
,2
]}

机构：

[1] Japan Adv Inst Sci & Technol, Grad Sch Adv Sci & Technol, Ishikawa 9231292, Japan

[2] DPI, NL-5600 AX Eindhoven, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2022年 / 126卷 / 31期

关键词：

ZIEGLER-NATTA CATALYSTS; GENETIC ALGORITHM; GLOBAL OPTIMIZATION; SURFACE; DFT; PSEUDOPOTENTIALS; POLYMERIZATION; MORPHOLOGY; SCATTERING; DYNAMICS;

D O I：

10.1021/acs.jpca.2c02112

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：5215 / 5221

页数：7