Intermetallic Bonding in Small Particles: <math>Zn Na8</math>

Physics NotePublished

Intermetallic Bonding in Small Particles: $<math>Zn Na_8</math>$

D.E. Ellis

1992

Authors: D.E. Ellis
Type: Physics Note
Status: Published
Publication date: 1992
Description: One electron energy levels and cohesive energies are reported for <math>Na_8\,\!</math> and <math>Zn Na_8\,\!</math> particles, making use of the Local Density Theory. Wavefunctions are determined in a variational Linear Combination of Atomic Orbitals approach and an interpretation of bonding is given on the basis of population analysis. Comparisons are made with predictions of the Jellium model and one-center spherical approximation models. The dominant optical absorption band of <math>Na_8\,\!</math> is reproduced fairly well by ground state orbital energy differences. Orbital relaxation effects are studied via the transition state scheme for both optical and ionizing excitations. The calculated optical absorption of <math>Zn Na_8\,\!</math> is compared with recent ion depletion spectroscopy results.
Year: 1992
Number: CBPF-NF-012/92
Linked to a thesis: No
Linked to a grant: No