Density functional study of ternary FexCoy Niz (x y z = 7) clusters Article uri icon

abstract

  • We report a study of magnetic, electronic and structural properties of free standing FexCoyNiz clusters with x y z = 7 using density functional theory. We analyze the dependence of the structural phase diagram, the local magnetic moments and the geometrical properties of these ternary clusters as a function of the concentration in the whole concentration range. We also introduce and test an alternative definition of the chemical order based on bond order descriptors. A reactivity and stability study is performed by computing electronic properties such as the (vertical) ionization potential, electron affinity, electro negativity and band gap. Calculation of condensed Fukui indexes using 3D-space analysis atomic definitions is carried out in order to predict the most favorable adsorption sites toward electron donor species. © Springer-Verlag Berlin Heidelberg 2012.
  • We report a study of magnetic, electronic and structural properties of free standing FexCoyNiz clusters with x %2b y %2b z = 7 using density functional theory. We analyze the dependence of the structural phase diagram, the local magnetic moments and the geometrical properties of these ternary clusters as a function of the concentration in the whole concentration range. We also introduce and test an alternative definition of the chemical order based on bond order descriptors. A reactivity and stability study is performed by computing electronic properties such as the (vertical) ionization potential, electron affinity, electro negativity and band gap. Calculation of condensed Fukui indexes using 3D-space analysis atomic definitions is carried out in order to predict the most favorable adsorption sites toward electron donor species. © Springer-Verlag Berlin Heidelberg 2012.

publication date

  • 2013-01-01