title: Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes.
abstract: Density functional theory (DFT) calculations suggest significantly different oxidation behaviour for phosphorus-doped heterofullerenes compared to their pure and nitrogen-doped counterparts, due to formation of a phosphene oxide. This oxide is not thermally labile, suggesting stable phosphofullerenes are likely to be C(59)POH and (C(59)PO)(2). In contrast, azafullerenes form stable epoxides when oxidised. We calculate the effect of oxidation on radical pairing and hydrogen passivation. Notably while the C(59)N radical behaves as a donor, C(59)PO will be an acceptor.
authors.affiliation: Institut des Matériaux Jean Rouxel, CNRS-Université de Nantes, UMR 6502, 2 rue de la Houssinière, B. P. 32229, 44322, Nantes, France. chris.ewels@cnrs-imn.fir
authors.forename: Christopher P
authors.initials: CP
authors.lastname: Ewels
authors.forename: Hussam
authors.initials: H
authors.lastname: El Cheikh
authors.forename: Irene
authors.initials: I
authors.lastname: Suarez-Martinez
authors.forename: Gregory
authors.initials: G
authors.lastname: Van Lier