کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417299 | 1506910 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Modeling complexes of NH3 molecules confined in C60 fullerene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
In this paper, we investigate the possibility of the formation of endohedral complexes between NH3 molecules and C60 fullerene by using ab initio density functional theory calculations. The obtained results indicate that only one NH3 molecule being incorporated inside the C60 cage can form the stable complex. It is shown also that although structures with a large amount of encapsulated ammonia are highly endothermic, they have metastable structures. We show that for NNH3Â =Â 8 the capsule side wall eventually breaks and the mechanism of its breaking is studied by first principles molecular dynamics simulation at room temperature thus, this complex seems to be highly improbable.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 54-57
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 54-57
نویسندگان
M.D. Ganji, M. Mohseni, O. Goli,