Electronic structure and interaction in CH4@C60: a first-principle investigation

Abstract

CH₄@C₆₀ was the first example within which an organic molecule has been embedded in C₆₀. CH₄ can rotate freely in the molecular cage, and the carbon skeleton structure of the C₆₀ has no obvious deformation. The electronic structure of CH₄@C₆₀ and interaction between C₆₀ and CH₄ were studied under quantum mechanical calculation method. The different reaction sites on C-C bonds in C₆₀ and the weak Van der Waals interaction between CH₄ and C₆₀ were shown clearly. These results and the orbital interaction between CH₄ and C₆₀ were helpful for understanding and further application of this unique biggest organic molecule CH₄ contained in C₆₀ structure so far.

Keywords: C60; Electronic structure; First principle; Interaction.