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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2021-02-01
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| Series: | Data in Brief |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340920315341 |
| _version_ | 1818611633099898880 |
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| author | Gentoku Takasao Toru Wada Ashutosh Thakur Patchanee Chammingkwan Minoru Terano Toshiaki Taniike |
| author_facet | Gentoku Takasao Toru Wada Ashutosh Thakur Patchanee Chammingkwan Minoru Terano Toshiaki Taniike |
| author_sort | Gentoku Takasao |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-16T15:33:25Z |
| format | Article |
| id | doaj.art-c1b97fb51b544d3ba4b440a2910da4e9 |
| institution | Directory Open Access Journal |
| issn | 2352-3409 |
| language | English |
| last_indexed | 2024-12-16T15:33:25Z |
| publishDate | 2021-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Data in Brief |
| spelling | doaj.art-c1b97fb51b544d3ba4b440a2910da4e92022-12-21T22:26:16ZengElsevierData in Brief2352-34092021-02-0134106654Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalystsGentoku Takasao0Toru Wada1Ashutosh Thakur2Patchanee Chammingkwan3Minoru Terano4Toshiaki Taniike5Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, JapanGraduate 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 NetherlandsGraduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, JapanGraduate 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 NetherlandsGraduate 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 NetherlandsGraduate 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.http://www.sciencedirect.com/science/article/pii/S2352340920315341Ziegler-Natta catalystGenetic algorithmStructure determinationDensity functional theoryMgCl2TiCl4 |
| spellingShingle | Gentoku Takasao Toru Wada Ashutosh Thakur Patchanee Chammingkwan Minoru Terano Toshiaki Taniike Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts Data in Brief Ziegler-Natta catalyst Genetic algorithm Structure determination Density functional theory MgCl2 TiCl4 |
| title | Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts |
| title_full | Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts |
| title_fullStr | Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts |
| title_full_unstemmed | Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts |
| title_short | Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts |
| title_sort | dataset of energetically accessible structures of mgcl2 ticl4 clusters for ziegler natta catalysts |
| topic | Ziegler-Natta catalyst Genetic algorithm Structure determination Density functional theory MgCl2 TiCl4 |
| url | http://www.sciencedirect.com/science/article/pii/S2352340920315341 |
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