Geometries, stabilities, electronic and magnetic properties of small aluminum cluster anions doped with cobalt: A density functional theory study

Abstract

The geometrical structures, relative electronic and magnetic properties of small Al_nCo^– (1 ≤ n ≤ 9) clusters are systematically investigated within the framework of density functional theory at the BPW91 level. The single Co doping can dramatically affect the ground state geometries of the 1 Al_n+1^- clusters. At the same time, the resulting geometries show that the lowest energy Al_nCo^– clusters prefer to be three dimensional structures. Here, the relative stabilities are investigated in terms of the calculated average binding energies, fragmentation energies, and second-order energy differences. Moreover, the result of the highest occupiedlowest unoccupied molecular orbital energy gaps indicates that Al₆Co^– clusters have the highest chemical stability for Al_nCo^– (1 ≤ n ≤ 9) clusters. Furthermore, the natural population analysis reveals that the charges in Al_nCo^– clusters transfer from the Al frames to the Co atom. Additionally, the analyses of the local and total magnetic moments of the Al_nCo^– clusters show that the magnetic effect mainly comes from the Co atom.