Abstract
Density-functional calculations with simulated annealing have been performed for aluminum clusters up to n=10. There are many local minima in the energy surfaces, with a rich variety of structures and spin multiplicities. With increasing cluster size we find transitions from planar to nonplanar structures at n=5, and to states with minimum spin degeneracy at n=6. There are stable isomers of with buckled planar structures reminiscent of the layers in crystalline α-gallium. All structures show regular patterns of bond and dihedral angles. Trends in binding and ionization energies are compared with experiment and with the predictions of other calculations.
- Received 19 February 1991
DOI:https://doi.org/10.1103/PhysRevLett.67.224
©1991 American Physical Society