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
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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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