The electronic structure of small transition-metal particles is studied in the local density approximation, using a discrete variational method for solving the self-consistent field equations. Both free particles and clusters embedded in a medium representative of an (hkl) face of an infinite crystal are described. Binding energies are calculated by means of the statistical total energy expression and used to study equilibrium geometries and fragments of the interatomic potential surface. Molecular dynamics techniques employing the embedded atom scheme are used to couple classical theory to the electronic densities derived from first principles. Surface relaxation and reconstruction of Ni (hkl) crystal faces are described in this approach. The approach and interaction of C 2 H 2 with free Ni particles and simulated surfaces are described in the self-consistent framework.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry