title: Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces.
abstract: The atomic structure and electronic properties of Cun nanoclusters (n = 4, 6, 7, and 10) supported on cubic nonpolar δ-MoC(001) and orthorhombic C- or Mo-terminated polar β-Mo2 C(001) surfaces have been investigated by means of periodic density functional theory based calculations. The electronic properties have been analyzed by means of the density of states, Bader charges, and electron localization function plots. The Cu nanoparticles supported on β-Mo2 C(001), either Mo- or C-terminated, tend to present a two-dimensional structure whereas a three-dimensional geometry is preferred when supported on δ-MoC(001), indicating that the Mo:C ratio and the surface polarity play a key role determining the structure of supported clusters. Nevertheless, calculations also reveal important differences between the C- and Mo-terminated β-Mo2 C(001) supports to the point that supported Cu particles exhibit different charge states, which opens a way to control the reactivity of these potential catalysts.
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain.
authors.forename: Sergio
authors.initials: S
authors.lastname: Posada-Pérez
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Viñes
authors.affiliation: Chemistry Department, Brookhaven National Laboratory, Bldg. 555, Upton, New York 11973, USA.
authors.forename: José A
authors.initials: JA
authors.lastname: Rodríguez
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas