Structure and bonding in small aluminum clusters.

摘要: Density-functional calculations with simulated annealing have been performed for aluminum clusters ${\mathrm{Al}}_{\mathit{n}}$ up to n=10. There are many local minima in the energy surfaces, a rich variety of structures and spin multiplicities. With increasing cluster size we find transitions from planar nonplanar at n=5, states minimum degeneracy n=6. stable isomers ${\mathrm{Al}}_{5--}$${\mathrm{Al}}_{10}$ buckled reminiscent layers crystalline \ensuremath{\alpha}-gallium. All show regular patterns bond dihedral angles. Trends binding ionization energies compared experiment predictions other calculations.