Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts

• Published in: Data in brief Vol. 34; p. 106654
• Main Authors: Takasao, Gentoku, Wada, Toru, Thakur, Ashutosh, Chammingkwan, Patchanee, Terano, Minoru, Taniike, Toshiaki
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01-02-2021; Elsevier
• Subjects: Data; Density functional theory; Genetic algorithm; MgCl2; Structure determination; TiCl4; Ziegler-Natta catalyst; Density functional theory; MgCl2; Structure determination; Ziegler-Natta catalyst; Genetic algorithm; TiCl4
• ISSN: 2352-3409; 2352-3409
• DOI: 10.1016/j.dib.2020.106654

This data article provides a dataset of the energetically accessible structures including the most stable structures of xMgCl2/yTiCl4 nanoplates (x = 6–19, y = 0–4). TiCl4-capped MgCl2 nanoplates are regarded as the building block of the Ziegler–Natta catalyst. The most stable structures were determined for MgCl2/TiCl4 nanoplates of different sizes and chemical compositions using a combination of the genetic algorithm and the DFT geometry optimization. The evolution in the genetic algorithm produced a number of meta-stable structures. A set of isomeric structures having similar energy to the most stable structure (termed energetically accessible structures) are provided as realistic models of MgCl2/TiCl4 nanoplates. These structures are useful for further investigation on the structural distribution of Ti species on MgCl2 regarding the Ziegler-Natta catalyst.