Dataset of energetically accessible structures of MgCl(2)/TiCl(4) 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). TiCl(4)-capped MgCl(2) nanoplates are regarded as the building block of the Ziegler–Natta catalyst. The most stable structures were determined for MgCl(2)/TiCl(4) 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 MgCl(2)/TiCl(4) nanoplates. These structures are useful for further investigation on the structural distribution of Ti species on MgCl(2) regarding the Ziegler-Natta catalyst.