title: Different Factors Govern Chlorination and Encapsulation in Fullerenes: The Case of C66.
abstract: C66 is one of the smallest fullerenes that is able to encapsulate more than one metal atom, as in Sc2@C66, as well as to get chlorinated at a low level, C66Cl10 or C66Cl6. We show here, with the help of computations at density functional theory level, that these two means of obtaining derivatives of non-isolated pentagon rule fullerenes are dictated by different factors. Chlorination takes place at temperatures lower than 2000 K, once the neutral fullerenes are formed. Encapsulation is, however, mainly governed by the charge transfer, although the Sc···Sc distance is also playing a role in the stability of Sc2@C66.
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors.forename: Núria
authors.initials: N
authors.lastname: Alegret
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors.forename: Laura
authors.initials: L
authors.lastname: Abella
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors.forename: Khalid
authors.initials: K
authors.lastname: Azmani
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors.forename: Antonio
authors.initials: A
authors.lastname: Rodríguez-Fortea
authors.affiliation: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, c/Marcel·lí Domingo 1, 43007 Tarragona, Spain.
authors.forename: Josep M
authors.initials: JM
authors.lastname: Poblet