Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation

Abstract

A systematic density functional study of chlorine addition to C₇₀ up to C₇₀Cl₁₂ confirms experimental observations of regioselectivity and stability of C₇₀Cl₁₀. We show that K@C₇₀ follows an alternative addition sequence with different isomers and magic numbers to C₇₀ such as KC₇₀Cl₃. This prediction is important for controlling functionalisation behaviour via encapsulation and endofullerene purification.