کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1811673 | 1025600 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interaction of Melamine molecule with defected and defect free graphene nanoribbons
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The results of a first-principles study based on density functional theory on the interaction of Melamine molecule with both defected and defect free graphene nanoribbons(GNRs) are reported. The calculated results show that Melamine molecules are rather strongly bound to the surface of both defect and defect free GNRs; it can also be found that Melamine molecules prefer to be adsorbed on Si-doped GNR. The geometry and band structures of the configurations show that the GNR with Si-dopant very different from other configurations, which is in accordance with the Mulliken analyses. It is predicted that the theoretical results may be valuable to the design of GNR-based nanometer devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 18, 15 September 2010, Pages 3895–3898
Journal: Physica B: Condensed Matter - Volume 405, Issue 18, 15 September 2010, Pages 3895–3898
نویسندگان
Zhiyong Wang, Huifang Hu, Yan Wei, Qingguang Huang,