Abstract
We report ab initio molecular-dynamics simulations of small aluminum clusters, of n=2–6 and 12, 13, 55, and 147, using the density-functional, local-orbital method of Sankey. Equilibrium structures and total energies were calculated and compared with experiment and the predictions of other calculations. The minimum energy structure of and are found to be distorted icosahedrons, whereas that of appears to be a slightly distorted cubo-octahedron. The vibrational density of states was calculated for most of these clusters. We also performed embedded-atom method calculations for , , and and compared these calculations to the ab initio calculations.
- Received 8 September 1992
DOI:https://doi.org/10.1103/PhysRevB.47.1567
©1993 American Physical Society