High-throughput design of three-dimensional carbon allotropes with Pmna space group
284 carbon allotropes with Pmna space group (No. 53) are proposed based on high-throughput calculations and density functional theory. Out of 14,285 initially identified candidates, 284 carbon allotropes are confirmed by structure optimization, removal of repetitive structures, calculation of relati...
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| Principais autores: | , , , , |
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| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Elsevier
2024-06-01
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| 叢編: | Materials Today Advances |
| 主題: | |
| 在線閱讀: | http://www.sciencedirect.com/science/article/pii/S2590049824000237 |
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