Mu @ C₇₀: A theoretical study

Abstract

Ab initio calculations on endohedral C₇₀Mu (Mu@C70) using both Hartree-Fock and density functional theory methods show that the most stable position for muonium is not at the centre of the fullerene. Although the average position of muonium is at the centre of the C₇₀ cage after allowing for zero-point motion, the non-spherically symmetric components of the motion, particularly along the long axis of the molecule, provides an explanation for the observed electron-muon anisotropic coupling constant.