کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418113 | 1506940 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study on the structural, energetic and electronic features of the asymmetric armchair SWCNT junctions
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 structural, energetic and electronic features of asymmetric armchair single-walled carbon nanotube (SWCNT) junctions have been studied by ab initio calculations at the B3LYP/6-31Gâ//HF/3-21Gâ levels. The junctions are composed of two SWCNTs with different radius, which are connected by a set of 5-membered and 7-membered carbon rings. The results show that the metallic-metallic junction is more energetically favorable if the junction is formed with a hexagon inserted between the pentagon-heptagon (5/7) pair defects in the armchair nanotube. The shift of the spatial distribution of HOMO and LUMO shows that the asymmetric electronic structure of the junction could be used as a molecular rectifier.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 861, Issues 1â3, 30 July 2008, Pages 79-84
Journal: Journal of Molecular Structure: THEOCHEM - Volume 861, Issues 1â3, 30 July 2008, Pages 79-84
نویسندگان
Yuanfeng Ye, Milin Zhang, Jianwei Zhao, Hongmei Liu, Nan Wang,