Encapsulation of Mg2 inside a C60 cage forms an electride
© 2020 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 41(2020), 17 vom: 30. Juni, Seite 1645-1653 |
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| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article electride electron localization function (ELF) basin endohedrally encapsulated fullerene energy decomposition analysis (EDA) non-nuclear attractor (NNA) |
| Zusammenfassung: | © 2020 Wiley Periodicals, Inc. Density functional theory (DFT) based calculations have been carried out for the endohedral encapsulation of magnesium dimer inside fullerene, that is, Mg2 C60 . It is observed that the minimum energy structure of the Mg2 @C60 system is C2h symmetry. The MgMg bond distance in the Mg2 @C60 system is much shorter than that in the free Mg2 and Mg2 2+ ion. The formation of the endohedral Mg2 @C60 system is thermochemically spontaneous in nature. The natural bond orbital (NBO) analysis showed the presence of an Mg2 2+ fragment with an MgMg bond inside the C60 cage. The electron density descriptors have identified the covalency in the MgMg bond. A non-nuclear attractor (NNA) is present in the middle of the two Mg-atoms. The bonding interaction between the Mg2 and C60 fragments is ionic in nature and the [Mg2 2+ ] and [C60 2- ] represent the bonding pattern in the Mg2 @C60 system. The designed endohedrally encapsulated system behaves as an electride |
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| Beschreibung: | Date Revised 18.05.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26207 |