A Density Functional Investigation of Fluorinated Silicon Clusters

作者：Wang Hong^*; Wu Lin

来源：Chinese Journal of Chemistry, 2011, 29(4): 735-740.

DOI：10.1002/cjoc.201190149

• density functional theory
• stability
• binding energy
• HOMO-LUMO gap

Density functional calculations have been carried out on a series of fluorinated empty cages X(n)F(n) (n=2-20) with X=Si, Ge, and Sn. It indicates that the fullerene-like cage structure with pentagons turns out to be the most stable with n increasing, and the stability of the X(n)F(n) isomers increases with the number of five-membered rings. The HOMO-LUMO gap for Ge (n=6, 10) cages is found to be even larger than the values for Si cages, though in bulk Ge has a smaller band gap than Si. Moreover, calculation of the Gibbs free energy of oligomerization reaction of SiF -> 1/n (SiF)(n) showed that this reaction is exothermic even at 900 K, indicating the favorability of their formation from the SiF monomer.

• 出版日期2011-4
• 单位浙江师范大学