2024
DOI: 10.1063/5.0224890
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Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls

Yang Liu,
Shanshan Feng,
Yuxiang Bu

Abstract: Multi-guest clathrates exhibit lots of functional characteristics owing to their unique structures, which herald beautiful application prospects, but their fundamental information is still scarce. Herein, we explore a type of (helium, excess electrons/EEs)–C60F60 co-clathrates with quasi-Matryoshka-doll structures using ab initio molecular dynamics simulation and reveal the EEs-entangled He roaming dynamics in C60F60 and its effect on the characteristics of clathrates. Perfluorination ensures that C60F60 posse… Show more

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