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Citation: Liu Zhao-Yang, Huang Rong-Bin, Zheng Lan-Sun. Ab initio Calculation of Linear C_nAl^-(n=1~11)[J]. Acta Physico-Chimica Sinica, ;1997, 13(07): 621-625. doi: 10.3866/PKU.WHXB19970709 shu

Ab initio Calculation of Linear C_nAl^-(n=1~11)

1.
State Key Laboratory for Physical Chemistry of Solid Surface,Department of Chemistry,Xiamen University,Xiamen 361005

Received Date: 11 December 1996
Available Online: 15 July 1997

Carbon cluster anions with an aluminum atom, CnAl-, were produced from laser ablation in the previous experiment. In this paper, theoretical studies of them have been carried out employing ah initio calculation at the RHF/6-311* level (ROHF for open shell species). Based on the optimized bond lengths, electronic configuration, total energy and fragmentation energy of six dissociation channels have been calculated and compared with the results of CnP-. The calculated results are in od agreement with tile experimental observation that CnAl- with even n is more stable than those with odd n. According to the calculations, C-Al bond of CnAl- with even n and C- C bond of those with odd n are the weakest bonds of the species.
- Cluster,
- C_nAl^-,
- Ab initio calculation,
- Dissociation energy,
- Stability
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Ab initio Calculation of Linear CnAl-(n=1~11)

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Ab initio Calculation of Linear C_nAl^-(n=1~11)