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Citation: MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun. Structural Characteristics and Stability of C_nAl⁺ Small-Size Clusters[J]. Acta Physico-Chimica Sinica, ;2010, 26(05): 1396-1400. doi: 10.3866/PKU.WHXB20100513 shu

Structural Characteristics and Stability of C_nAl⁺ Small-Size Clusters

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

Received Date: 2 November 2009
Available Online: 30 March 2010

The geometric and electronic properties of CnAl+ (n=2-12) clusters were investigated using the B3LYP method of density functional theory (DFT). Structural optimization and frequency analyses were performed with the 6-311++G**basis set. Calculation results showed that the ground state of the CnAl+ clusters was a linear or polyline structure with a terminal aluminum atom, and an aluminum atom was inserted into the Cn ring to form a new ring structure or an aluminum atom bonded to one side of the monocyclic Cn ring. With an increase in n, the total average molecular bond length gradually approached 0.138 nm. We obtained stability information by an energy analysis of the ground state.
- Density functional theory,
- CnAl+ clusters,
- Ground state structure,
- Stability
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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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Structural Characteristics and Stability of CnAl+ Small-Size Clusters

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Structural Characteristics and Stability of C_nAl⁺ Small-Size Clusters