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Citation: WANG Yan-Bin, MA Wen-Jin, ZHANG Jing, WU Hai-Shun. Structure Characteristics and Stability of C_nAl (n=2-11) Clusters[J]. Acta Physico-Chimica Sinica, ;2007, 23(06): 873-876. doi: 10.3866/PKU.WHXB20070615 shu

Structure Characteristics and Stability of C_nAl (n=2-11) Clusters

1.

School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Corresponding author: WU Hai-Shun,
Received Date: 30 October 2006
Available Online: 28 April 2007

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.
- CnAl clusters; Ground state structure; Density functional theory; Stability
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Structure Characteristics and Stability of CnAl (n=2-11) Clusters

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通讯作者: 陈斌, bchen63@163.com

Structure Characteristics and Stability of C_nAl (n=2-11) Clusters