کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416285 | 1506884 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structures, stabilities and electronic properties of C50 dimers
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The dumbbell-shaped dimers constructed from C50 cages are investigated using self-consistent field molecular orbital method based on density functional theory. Our study focuses on the structures, stabilities, electronic and vibrational properties of the C50 dumbbell-shaped dimers. It is found that the stability of these C50 dimers is related to bonding positions and linking patterns. For the dimers by [2Â +Â 2] cycloaddition, a simple rule is proposed to predict the stabilities of these additive products of fullerenes according to the environment around the C-C bonds on the addition position. Moreover, higher thermodynamic stability is accompanied with larger HOMO-LUMO gaps for these dimers. The vibrational properties of the C50 dimers are also discussed in this paper.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 961, Issues 1â3, 15 December 2010, Pages 42-47
Journal: Journal of Molecular Structure: THEOCHEM - Volume 961, Issues 1â3, 15 December 2010, Pages 42-47
نویسندگان
Hongcun Bai, Ruiying Du, Weiye Qiao, Yuanhe Huang,