Probing the structural and electronic properties of boron cluster anions doped with one or two aluminum atoms

Abstract The structures and electronic properties of a series small mixed aluminum boron clusters AlB n - and Al 2 B n - ( n  = 1−9) have been investigated systematically with the density functional approach. Results show that the ground state prefers the lowest spin state except Al 2 B - and the Al atom tends to be adsorbed at the surface in both boron–aluminum systems. Moreover, results about the stability indicate clusters AlB 8 - and Al 2 B 7 - have the considerable enhanced stability among the clusters of AlB n - and Al 2 B n - ( n  = 1−9). Besides, the electronic and magnetic properties for two systems are also investigated, and the total magnetic moments as a function of cluster size show a dramatic odd–even alternative behavior for clusters AlB n - , while the addition of one more Al atom makes the total magnetic moments of the clusters Al 2 B n - contrary except n  = 1.