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

摘要

A systematic density functional study of chlorine addition to C_70 up to C_70Cl_12 confirms experimental observations of regioselectivity and stability of C_70Cl_10. We show that K@C_70 follows an alternative addition sequence with different isomers and magic numbers to C_70 such as KC_70Cl_3. This prediction is important for controlling functionalisation behaviour via encapsulation and endofullerene purification.