Alkaline earth metal mediated inter-molecular magnetism in perfluorocubane dimers and chains
Fuente:
arXiv
Salvato in:
| Autori principali: | , , , , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2024
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866916252390260736 |
|---|---|
| author | Li, Zhuohang Wang, Cong Zhou, Linwei Guan, Yurou Wu, Linlu Dai, Jiaqi Ji, Wei |
| author_facet | Li, Zhuohang Wang, Cong Zhou, Linwei Guan, Yurou Wu, Linlu Dai, Jiaqi Ji, Wei |
| contents | Perfluorocubane ($C_8F_8$) was successfully synthesized and found to accept and store electrons in its internal cubic cavity to form magnetic moments. However their inter-molecule spin-exchange coupling mechanism is yet to be revealed. In this study, we found the inter-molecule magnetic groundstates of $C_8F_8$ dimer and one-dimensional (1D) chain are tunable from antiferromagnetic (AFM) to ferromagnetic (FM) by stacking orders and alkaline earth metals intercalation using first-principle calculations. The inter-molecule couplings are dominated by noncovalent halogen $C-F...C_4$ interactions. Stacking orders of dimers can regulate the relative position of the lone pairs and $σ-holes$ at the molecular interface and thus the magnetic groundstates. Alkaline earth metals M (M = Na, Mg) intercalations could form $C_4-M-C_4$ bonds and lead to FM direct exchange at the inter-molecule region. An unpaired electron donated by the intercalated atoms or electron doping can result in a local magnetic moment in dimers, exhibiting an on-off switching by the odd-even number of electron filling. Novel electronic properties such as spin gapless semiconductor and charge density wave (CDW) states emerge when $C_8F_8$ molecules self-assemble with intercalated atoms to form 1D chains. These findings manifest the roles of stacking and intercalation in modifying intermolecular magnetism and the revealed halogen bond-dominated exchange mechanisms are paramount additions to those previously established non-covalent couplings. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_12060 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Alkaline earth metal mediated inter-molecular magnetism in perfluorocubane dimers and chains Li, Zhuohang Wang, Cong Zhou, Linwei Guan, Yurou Wu, Linlu Dai, Jiaqi Ji, Wei Materials Science Mesoscale and Nanoscale Physics Atomic and Molecular Clusters Perfluorocubane ($C_8F_8$) was successfully synthesized and found to accept and store electrons in its internal cubic cavity to form magnetic moments. However their inter-molecule spin-exchange coupling mechanism is yet to be revealed. In this study, we found the inter-molecule magnetic groundstates of $C_8F_8$ dimer and one-dimensional (1D) chain are tunable from antiferromagnetic (AFM) to ferromagnetic (FM) by stacking orders and alkaline earth metals intercalation using first-principle calculations. The inter-molecule couplings are dominated by noncovalent halogen $C-F...C_4$ interactions. Stacking orders of dimers can regulate the relative position of the lone pairs and $σ-holes$ at the molecular interface and thus the magnetic groundstates. Alkaline earth metals M (M = Na, Mg) intercalations could form $C_4-M-C_4$ bonds and lead to FM direct exchange at the inter-molecule region. An unpaired electron donated by the intercalated atoms or electron doping can result in a local magnetic moment in dimers, exhibiting an on-off switching by the odd-even number of electron filling. Novel electronic properties such as spin gapless semiconductor and charge density wave (CDW) states emerge when $C_8F_8$ molecules self-assemble with intercalated atoms to form 1D chains. These findings manifest the roles of stacking and intercalation in modifying intermolecular magnetism and the revealed halogen bond-dominated exchange mechanisms are paramount additions to those previously established non-covalent couplings. |
| title | Alkaline earth metal mediated inter-molecular magnetism in perfluorocubane dimers and chains |
| topic | Materials Science Mesoscale and Nanoscale Physics Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2405.12060 |