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