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A Density Functional Investigation of Fluorinated Silicon Clusters
Author(s) -
Wang Hong,
Wu Lin
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201190149
Subject(s) - chemistry , exothermic reaction , silicon , band gap , cage , density functional theory , monomer , crystallography , gibbs free energy , fullerene , homo/lumo , computational chemistry , molecule , organic chemistry , thermodynamics , condensed matter physics , physics , mathematics , combinatorics , polymer
Density functional calculations have been carried out on a series of fluorinated empty cages X n F n ( n =2–20) with XSi, 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.