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

• 作 者: 马文瑾 宋翔 张献明 武海顺
• 机 构: SchoolofChemistryandMaterialScience
• 出 处: 结构化学
• 发表日期: 2010年11期
• 关键词: 电子结构 稳定性 化学研究 团簇 量子 B3LYP DFT方法 振动频率 CnAl2^± clusters ground state structu
• 基金项目: This work was supported by the National Natural Science Foundation of China （20771069, 20871077）and the University Science and Technology Projects of Shanxi Province （20091015）

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