Published in

Springer Verlag, Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2(132)

DOI: 10.1007/s00214-012-1318-4

Links

Tools

Export citation

Search in Google Scholar

Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

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