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

Takasao, Gentoku; Wada, Toru; Thakur, Ashutosh; Chammingkwan, Patchanee; Terano, Minoru; Taniike, Toshiaki

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

2021

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.

Показать больше [+]