Quantum Chemical Study of C_nAl_2~± (n=1～10) Clusters: Structure and Stability

• 作 者: 马文瑾 宋翔 张献明 武海顺
• 机 构: School of Chemistry and Material Science, Shanxi Normal University,
• 出 处: 结构化学
• 发表日期: 2010年11期
• 关键词: averaged vibrational isomers dissociation bonds planar Clusters n=1 neutral trip

Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1～10. 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.

Geometries, electronic structures and vibrational frequencies of CnAl2 ± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1~10. At the B3LYP / 6-311G level, the ground state structures of CnAl2 ± clusters are planar The linearity of the C-C bonds are alternately changed between double and triple. The energetic analysis showed that CnAl2 ± clusters with even n are more stable than those with odd n.