Probing atomic-scale interactions of Kr and Xe encapsulation in C60
The encapsulation of rare gases within carbon cages like C60 holds significant importance in molecular engineering, particularly for nuclear waste treatment and gas separation technologies. By employing density functional theory (DFT), first-principles molecular dynamics (FPMD), and interaction regi...
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| Hlavní autoři: | , , , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Elsevier
2025-11-01
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| Edice: | Results in Chemistry |
| Témata: | |
| On-line přístup: | http://www.sciencedirect.com/science/article/pii/S221171562500760X |
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