Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (07): 621-625.doi: 10.3866/PKU.WHXB19970709

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

Liu Zhao-Yang,Huang Rong-Bin,Zheng Lan-Sun   

  1. State Key Laboratory for Physical Chemistry of Solid Surface,Department of Chemistry,Xiamen University,Xiamen 361005
  • Received:1996-12-11 Revised:1997-03-04 Published:1997-07-15

Abstract:

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 good 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.

Key words: Cluster, CnAl-, Ab initio calculation, Dissociation energy, Stability