The Influence of Chemical Composition of Fullerenes on the Structural Features and Conformational Preference of Encapsulated Disilane Molecule

Abstract

The study of the structure and conformational properties of the disilane molecule in the C₈₀ and B₄₇N₃₃ fullerene cavities using the PBE/3ζ DFT method showed that the encapsulated molecule contains a shortened Si–Si bond, carries a certain electric charge, and exhibits a noticeable increase in the potential barrier to rotation around the Si–Si bond. At the same time, in the case of fullerene Si₆₀, the observed effects, with the exception of the electric charge on the guest molecule, do not appear. For the Si₂H₆@C₆₀ system, in the course of geometry optimization, a virtual reaction of disilane with the carbon skeleton of the nanoobject occurs with Si–Si bond cleavage and the formation of two SiH₃ fragments bonded to fullerene carbon atoms.