引用本文:
王艳宾, 马文瑾, 张静 武海顺, CnAl (n=2-11)团簇的结构特征与稳定性[J]. 物理化学学报,
2007, 23(06): 873-876.
doi:
10.3866/PKU.WHXB20070615
Citation: WANG Yan-Bin, MA Wen-Jin, ZHANG Jing, WU Hai-Shun. Structure Characteristics and Stability of CnAl (n=2-11) Clusters[J]. Acta Physico-Chimica Sinica, 2007, 23(06): 873-876. doi: 10.3866/PKU.WHXB20070615
Citation: WANG Yan-Bin, MA Wen-Jin, ZHANG Jing, WU Hai-Shun. Structure Characteristics and Stability of CnAl (n=2-11) Clusters[J]. Acta Physico-Chimica Sinica, 2007, 23(06): 873-876. doi: 10.3866/PKU.WHXB20070615
CnAl (n=2-11)团簇的结构特征与稳定性
摘要:
采用密度泛函理论(DFT)的B3LYP方法, 在6-311++G**水平上对CnAl(n=2-11)团簇的几何构型和电子结构进行了结构优化和振动频率计算. 结果表明, n=2的CnAl团簇基态结构为Al原子与两个C原子相连形成的环状结构, n=3-11均为Al原子端基配位的线状结构. 通过对基态结构的能量分析, 得到了n为偶数的CnAl团簇比n为奇数团族稳定的结论.
English
Structure Characteristics and Stability of CnAl (n=2-11) Clusters
Abstract:
The density functional theory (DFT) method was used to investigate the geometries, electronic structures, and frequencies of CnAl (n=2-11) clusters. At the B3LYP/6-311++G** level, the ground state of C2Al was a planar structure while other CnAl (n =3-11) were linear structures with terminal aluminum atom. The energetic analysis showed that CnAl clusters with even n were more stable than those with odd n.
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