title: Controlling fullerene addition sequences, regioselectivity and magic numbers via metal encapsulation.
abstract: A systematic density functional study of chlorine addition to C(70) up to C(70)Cl(12) confirms experimental observations of regioselectivity and stability of C(70)Cl(10). We show that K@C(70) follows an alternative addition sequence with different isomers and magic numbers to C(70) such as KC(70)Cl(3). This prediction is important for controlling functionalisation behaviour via encapsulation and endofullerene purification.
authors.affiliation: Wolfmahdenstr. 33, 70563 Stuttgart, Germany. vlandas@greendust.eu
authors.forename: Alexis
authors.initials: A
authors.lastname: Vlandas
authors.forename: Christopher P
authors.initials: CP
authors.lastname: Ewels
authors.forename: Gregory
authors.initials: G
authors.lastname: Van Lier