Structures and stability of B-doped Al clusters: AlnB and AlnB2 (n=1–7).

Various structural possibilities for AlnBm (n=1–7, m=1–2) neutral isomers were investigated using B3LYP/6-311G(d) and CCSD(T)/6-311G(d) methods. Our calculations predicted the existence of a number of previously unknown isomers. The B atom favors to locate over/inside of all clusters in this series. All structures of the AlnB (n=2–7) may be derived from capping/putting a B atom over/inside the Aln cluster. All AlnB2 (n=1–5) may be understood as two substitutions of Al atoms by B atoms in the Aln+2 molecule. The strong B–B bond is a dominant factor in the building-up principle of mixed AlnB2 neutral clusters. The second difference in energy showed that the AlnBm clusters with even n+m are more stable than those with odd n+m. Our results and analyses revealed that the mixed Al–B clusters exhibit aromatic behaviors. [ABSTRACT FROM AUTHOR]