Quantum Chemical Study of CnAl2± (n=1∼10) Clusters: Structure and Stability

Geometries, electronic structures and vibrational frequencies of CnAl2 +/- clusters have been investigated by using the B3LYP-DFT method in the range of n = 1 similar to 10. At the B3LYP/6-311G* level, the ground state structures of CnAl2 +/- clusters are planar or linear with terminal aluminum atom. In these structures, the C-C bonds are alternately changed between double and triple. The changing magnitude of the averaged bond length decreases with the increase of cluster size. The energetic analysis showed that CnAl2 +/- clusters with even n are more stable than those with odd n.