Aluminum clusters. A comparison between all electron and model core potential calculations.

Density-functional calculations using gradient-corrected functionals have been performed for aluminum clusters up to Al4 (neutral and cationic) using the linear-combination-of-Gaussian- type-orbitals approach. Two different types of calculations (all electron and model core potential) were performed to obtain full geometry and spin optimization. A comparison between both methods and with other experimental and theoretical values has been done. Bond distances, equilibrium geometries, atomization energies, ionization potentials, and harmonic frequencies are in good agreement between them. The nature of the ground state of Al2 was examined in detail. This work shows that all electron and model core potential calculations generate the same results. © 1994 American Institute of Physics. [ABSTRACT FROM AUTHOR]