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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26207
|2 doi
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|a pubmed24n1028.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Das, Prasenjit
|e verfasserin
|4 aut
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|a Encapsulation of Mg2 inside a C60 cage forms an electride
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 18.05.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a electride
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|a electron localization function (ELF) basin
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|a endohedrally encapsulated fullerene
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|a energy decomposition analysis (EDA)
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|a non-nuclear attractor (NNA)
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| 700 |
1 |
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|a Saha, Ranajit
|e verfasserin
|4 aut
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1 |
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|a Chattaraj, Pratim K
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 17 vom: 30. Juni, Seite 1645-1653
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:41
|g year:2020
|g number:17
|g day:30
|g month:06
|g pages:1645-1653
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|u http://dx.doi.org/10.1002/jcc.26207
|3 Volltext
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