Compression of Methane Endofullerene CH₄@C₆₀as a Potential Route to Endohedral Covalent Fullerene Derivatives: A DFT Study

Abstract

Two modes of CH4@C60 endofullerene compression have been studied by the PBE/3ζ method. According to the performed calculations, its compression in the direction of opposite hexagons or pentagons should lead to new endohedral covalent derivatives with methyl group or cyclopropane moiety respectively. Possibility of tuning the activation parameters by varying the trapped molecule has been shown theoretically. Endohedral covalent derivatives of C60 should have longer (and weaker) chemical bonds between the fullerene cage and endohedral addends in comparison with exohedral analogues. The obtained data may be used for the searching of synthetic paths to endohedrally functionalized fullerene derivatives, currently unknown.