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

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 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 determ...

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Bibliographic Details
Main Authors: Gentoku Takasao, Toru Wada, Ashutosh Thakur, Patchanee Chammingkwan, Minoru Terano, Toshiaki Taniike
Format: Article
Language:English
Published: Elsevier 2021-02-01
Series:Data in Brief
Subjects:
Ziegler-Natta catalyst
Genetic algorithm
Structure determination
Density functional theory
MgCl2
TiCl4
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340920315341

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http://www.sciencedirect.com/science/article/pii/S2352340920315341

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