Application of classical electrostatic theory to the polarisation energy of encapsulated ions in C60

Abstract

By treating the endohedral complex M@C₆₀, where M is an alkali metal atom or ion, as a point charge enclosed within a thick spherical shell of dielectric, we use classical electrostatic theory to develop an analytic expression for the polarisation contribution to the guest–host interaction. Polarisation effects are predicted to be important in determining the eccentricity of the ion, and to be a major contributor to the overall stabilisation of the endohedral complex relative to its separated components.