Structural dependence of the cohesive-energy, abundancy and bond-length of transition-metal clusters Article uri icon

abstract

  • We calculate the size-dependence of the cohesive-energy, abundancy and average bond-length of small Fen- and Nin-clusters. A tight-binding Hubbard Hamiltonian in the Hartree-Fock approximation together with the second moment approximation is used. Results for different assumed cluster structures are compared and discussed. In particular we obtain that bcc- like clusters with n = 6 and 15, and fcc-like clusters with n = 5, 7, 13 and 19 are particularly stable, in agreement with experimental observations for Fen and Nin, respectively. Allowing uniform relaxation for each assumed structure we obtain for small clusters a reduction of the equilibrium bond-length of about 10%25 with respect to bulk. The role of magnetism for the stability of the clusters and limitations of the present calculations are discussed. © 1988.

publication date

  • 1987-01-01