Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts
Gentoku Takasao,
Toru Wada,
Ashutosh Thakur,
Patchanee Chammingkwan,
Minoru Terano,
Toshiaki Taniike
Affiliations
Gentoku Takasao
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan
Toru Wada
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan; DPI, P.O. Box 902, 5600 AX, Eindhoven, the Netherlands
Ashutosh Thakur
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan
Patchanee Chammingkwan
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan; DPI, P.O. Box 902, 5600 AX, Eindhoven, the Netherlands
Minoru Terano
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan; DPI, P.O. Box 902, 5600 AX, Eindhoven, the Netherlands
Toshiaki Taniike
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan; DPI, P.O. Box 902, 5600 AX, Eindhoven, the Netherlands; Corresponding author at: Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
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.
