title: Exohedral M-C60 and M2-C60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis.
abstract: Transition metal-fullerenes complexes with metal atoms bound on the external surface of C60 are promising building blocks for next-generation fuel cells and catalysts. Yet, at variance with endohedral M@C60, they have received a limited attention. By resorting to first principles simulations, we elucidate structural and electronic properties for the Pd-C60, Pt-C60, PtPd-C60, Pd2-C60, and Pt2-C60 complexes. The most stable structures feature the metal atom located above a high electron density site, namely, the π bond between two adjacent hexagons (π-66 bond). When two metal atoms are added, the most stable configuration is those in which metal atoms still stand on π-66 bonds but tends to clusterize. The electronic structure, rationalized in terms of localized Wannier functions, provides a clear picture of the underlying interactions responsible for the stability or instability of the complexes, showing a strict relationship between structure and electronic gap.
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg and CNRS, UMR 7504, 23 Rue du Loess, BP43, F-67034 Strasbourg, France.
authors.forename: Burak
authors.initials: B
authors.lastname: Özdamar
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg and CNRS, UMR 7504, 23 Rue du Loess, BP43, F-67034 Strasbourg, France.
authors.forename: Mauro
authors.initials: M
authors.lastname: Boero
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg and CNRS, UMR 7504, 23 Rue du Loess, BP43, F-67034 Strasbourg, France.
authors.forename: Carlo
authors.initials: C
authors.lastname: Massobrio
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg and CNRS, UMR 7504, 23 Rue du Loess, BP43, F-67034 Strasbourg, France.
authors.forename: Delphine
authors.initials: D
authors.lastname: Felder-Flesch
authors.affiliation: Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg and CNRS, UMR 7504, 23 Rue du Loess, BP43, F-67034 Strasbourg, France.
authors.forename: Sébastien
authors.initials: S
authors.lastname: Le Roux