Abstract
The equilibrium geometry, binding energy, and electronic structure of small metal particles are investigated using self-consistent one-electron local-density theory. Results for , , and fcc and clusters show an increasing equilibrium bond length with cluster size, and a stiffening of the vibrational force constants. The calculated binding energies of 1.05 (), 1.26 (), 2.19 (), and 3.03 () eV/atom compare well with the experimental values of 1.00 () and 3.50 (bulk) eV/atom. For the theoretical bond length and vibrational frequency are found to be in good agreement with experiment. Densities of states and core-level shifts are analyzed to display cluster-size effects. Charge-density maps are used to display the buildup of metallic bonding charge with increasing particle size.
- Received 15 July 1982
DOI:https://doi.org/10.1103/PhysRevB.27.2132
©1983 American Physical Society