کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417118 | 1506912 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The distribution pattern of squares on the stability of F4F6-(BN)n (n = 10-22) polyhedrons
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
To gain an insight into the structures and stability of F4F6-(BN)n polyhedrons with alternation of B and N atoms, a density functional theory study was performed on all isomers of F4F6-(BN)n polyhedrons with n between 10 and 22. The calculation results demonstrate that the lowest energy isomers do not contain B44 bonds (the bonds shared by two squares) and the energies of those isomers containing B44 bonds increase with the number of B44 bonds linearly, indicating that the energetically favored structures of F4F6-(BN)n polyhedrons satisfy the isolated square rule and square adjacency penalty rule. The structural analysis reveals that the stability is determined by the pyramidalization of B and N atoms at the square-square fusion. The binding energy is fitted to the numbers of edges and a model is proposed for predicting the relative stability of these B-N polyhedral molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 75-80
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 75-80
نویسندگان
Rui Li, Li-Hua Gan, Li Lin, Jian-Qiang Zhao, Jian Liu,