A Density Functional Investigation of Fluorinated Silicon Clusters

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...

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Published inChinese journal of chemistry Vol. 29; no. 4; pp. 735 - 740
Main Author 王宏 武林
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 01.04.2011
WILEY‐VCH Verlag
Wiley Subscription Services, Inc
Subjects
binding energy
density functional theory
HOMO
HOMO-LUMO gap
LUMO
SIF
stability
反应自由能
密度泛函计算
放热反应
硅团簇
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ISSN1001-604X
1614-7065
DOI10.1002/cjoc.201190149

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Summary: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.
Bibliography:31-1547/O6
density functional theory, stability, binding energy, HOMO-LUMO gap
O641.121
O561.1
istex:4B499735EBBAA27E60B6BEFEB3D2A1F85F72AFBA
the National Natural Science Foundation of China - No. 20971041, 20803020
ark:/67375/WNG-LW3KLMXC-C
ArticleID:CJOC201190149
the Scientific Research Fund of Hunan Provincial Education Department - No. B30907
the Doctoral Science Foundation of Hunan University of Science and Technology - No. E50839
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1001-604X
1614-7065
DOI:10.1002/cjoc.201190149