Encapsulation of Mg<sub>2</sub>inside a C<sub>60</sub>cage forms an electride
Prasenjit Das, Ranajit Saha, Pratim Kumar Chattaraj
Abstract
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.