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Encapsulation of Mg 2 inside a C 60 cage forms an electride
Author(s) -
Das Prasenjit,
Saha Ranajit,
Chattaraj Pratim K.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26207
Subject(s) - natural bond orbital , chemistry , endohedral fullerene , ionic bonding , crystallography , dimer , cage , ion , density functional theory , chemical bond , magnesium , computational chemistry , fullerene , organic chemistry , mathematics , combinatorics
Abstract Density functional theory (DFT) based calculations have been carried out for the endohedral encapsulation of magnesium dimer inside fullerene, that is, Mg 2 @C 60 . It is observed that the minimum energy structure of the Mg 2 @C 60 system is C 2 h symmetry. The MgMg bond distance in the Mg 2 @C 60 system is much shorter than that in the free Mg 2 and Mg 2 2+ ion. The formation of the endohedral Mg 2 @C 60 system is thermochemically spontaneous in nature. The natural bond orbital (NBO) analysis showed the presence of an Mg 2 2+ fragment with an MgMg bond inside the C 60 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 Mg 2 and C 60 fragments is ionic in nature and the [Mg 2 2+ ] and [C 60 2− ] represent the bonding pattern in the Mg 2 @C 60 system. The designed endohedrally encapsulated system behaves as an electride.