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. 2020 Dec 15:34:106654.
doi: 10.1016/j.dib.2020.106654. eCollection 2021 Feb.

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

Gentoku Takasao  1 , Toru Wada  1   2 , Ashutosh Thakur  1 , Patchanee Chammingkwan  1   2 , Minoru Terano  1   2 , Toshiaki Taniike  1   2
Affiliations

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

Gentoku Takasao et al. Data Brief. .

Abstract

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.

Keywords: Density functional theory; Genetic algorithm; MgCl2; Structure determination; TiCl4; Ziegler-Natta catalyst.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships which have, or could be perceived to have, influenced the work reported in this article.

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