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Citation: MA Wen-Jin, ZHANG Xian-Ming, XU Xiao-Hong, WANG Yan-Bin, WU Hai-Shun. Structure Characteristics and Stability of C_nAl₂ (n=1-10) Clusters[J]. Acta Physico-Chimica Sinica, ;2008, 24(08): 1477-1480. doi: 10.3866/PKU.WHXB20080825 shu

Structure Characteristics and Stability of C_nAl₂ (n=1-10) Clusters

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China

Received Date: 17 January 2008
Available Online: 9 May 2008

The density functional theory (DFT) was used to investigate the geometries, electronic structures, and frequencies of CnAl2 (n=1-10) clusters. At B3LYP/6-311G* level, the ground state of CAl2 was a planar structure while other CnAl2 clusters were linear structures with terminal aluminum atom. The energetic analysis showed that CnAl2 clusters with even n were more stable than those with odd n.
- CnAl2 clusters; Ground state structure; Density functional theory; Stability
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Structure Characteristics and Stability of CnAl2 (n=1-10) Clusters

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通讯作者: 陈斌, bchen63@163.com

Structure Characteristics and Stability of C_nAl₂ (n=1-10) Clusters