کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417418 | 1506917 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The structure, electronic property and infrared spectroscopy of the endohedral fullerene SnH4@C60
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structure, electronic property and infrared spectroscopy of the endohedral fullerene SnH4@C60 have been systematically studied by using the hybrid density functional B3PW91 theory. It is found that the SnH4 molecule is more compact when the Td SnH4 is seated in the center of the C60 cage, and the C60 cage may stabilize the high Td SnH4 molecule. The formation of SnH4@C60 from the free C60 and Td SnH4 is endothermic with inclusion energy of 108.58Â kcal/mol. The calculated HOMO-LUMO energy gap, the vertical ionization potentials (VIP) and vertical electron affinities (VEA) indicate that SnH4@C60 seems to be the kinetic stable species. Natural population analysis on the SnH4@C60 reveals that the central SnH4 only gain â0.09 charges from the C60 cage. In addition, the IR active modes and harmonic vibrational frequencies of SnH4@C60 are also discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 906, Issues 1â3, 30 July 2009, Pages 41-45
Journal: Journal of Molecular Structure: THEOCHEM - Volume 906, Issues 1â3, 30 July 2009, Pages 41-45
نویسندگان
Yan Zhang, Sheng Peng, Xiao Jun Li, Deng Xin Zhang,