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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Modeling complexes of NH3 molecules confined in C60 fullerene
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 NNH3 = 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 1–3, 15 November 2009, Pages 54-57
نویسندگان
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