A Density Functional Investigation of Fluorinated Silicon Clusters |
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Authors: | Hong Wang Lin Wu |
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Affiliation: | College of Mathematics, Physics and Information Engineering, Zhejiang Normal University, Jinhua, Zhejiang 321004, China |
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Abstract: | Density functional calculations have been carried out on a series of fluorinated empty cages XnFn(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 XnFn 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. |
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Keywords: | density functional theory stability binding energy HOMO‐LUMO gap |
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