引用本文:
马文瑾, 宋翔, 张献明, 武海顺. CnAl+小团簇结构的几何特征与稳定性[J]. 物理化学学报,
2010, 26(05): 1396-1400.
doi:
10.3866/PKU.WHXB20100513
Citation: MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun. Structural Characteristics and Stability of CnAl+ Small-Size Clusters[J]. Acta Physico-Chimica Sinica, 2010, 26(05): 1396-1400. doi: 10.3866/PKU.WHXB20100513
Citation: MA Wen-Jin, SONG Xiang, ZHANG Xian-Ming, WU Hai-Shun. Structural Characteristics and Stability of CnAl+ Small-Size Clusters[J]. Acta Physico-Chimica Sinica, 2010, 26(05): 1396-1400. doi: 10.3866/PKU.WHXB20100513
CnAl+小团簇结构的几何特征与稳定性
English
Structural Characteristics and Stability of CnAl+ Small-Size Clusters
Abstract:
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.
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Key words:
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Density functional theory
- / CnAl+ clusters
- / Ground state structure
- / Stability
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