Home – Home – Jornals – Journal of Structural Chemistry 2012 number 1

Density functional calculations are performed to study the structures and electronic properties of Al_nCo_m clusters with n = 1-7 and m = 1, 2. Frequency analysis is also performed after structural optimization to make sure that the calculated ground states are real minima. The corresponding total and binding energies, adiabatic electron affinities and ionization potentials are presented and discussed to aid the identification of our calculations. The BSSE correction is also considered in our calculation. Among Al_nCo_m, Al_nCo, and Al_nCo clusters (n = 1-7 and m = 1-2), Al₄Co^-, Al₆Co^-, Al₂Co₂, and Al₆Co₂ are predicted to be more stable. Our results are consistent with the available experimental data.