Dataset Of Energetically Accessible Structures Of Mgcl2/Ticl4 Clusters For Ziegler-Natta Catalysts

This data article provides a dataset of the energetically accessible structures including the most stable structures of xMgCl(2)/yTiCl(4) nanoplates (x = 6-19, y = 0-4). TiCl4-capped MgCl 2 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. (c) 2020 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)