کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
702293 | 891088 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic properties of dehydrogenated nanodiamonds: A first-principles study
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی برق و الکترونیک
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations using quantum-mechanical density functional theory (DFT) are carried out to study the geometric structure and electronic properties of dehydrogenated nanodiamonds with diameters varying from 0.8 nm to 1.6 nm. The results show that the electronic properties of dehydrogenated nanodiamond are quite different from those of bulk diamond or hydrogenated nanodiamond. Surface atoms play an important role in the electronic structure, especially the states near the Fermi level, for dehydrogenated nanodiamond. In addition, it has been revealed that the size-dependent feature in the electronic properties for dehydrogenated diamonds is also contributed by the surface effect, in addition to the quantum confinement effect.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Diamond and Related Materials - Volume 17, Issue 2, February 2008, Pages 204–208
Journal: Diamond and Related Materials - Volume 17, Issue 2, February 2008, Pages 204–208
نویسندگان
C. Wang, B. Zheng, W.T. Zheng, Q. Jiang,