کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416635 | 1506903 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The Al-doped BN nanotubes: A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have investigated the properties of the electronic structure of the aluminum doped (Al-doped) boron nitride nanotubes (BNNTs) by density functional theory (DFT) calculations. The structures are allowed to relax by performing all atomic optimization. Afterwards, the chemical shielding (CS) tensors are calculated for B-11, N-15, and Al-27 nuclei in the Al-doped forms and also pristine models of the (4,4) armchair and (6,0) zigzag BNNTs. The results indicated that the doping of B atom by Al atom, the properties of the electronic structure were less influenced regarding to the pristine model than the case of doping of N atom by Al atom. Furthermore, doping of N atom by Al atom yields the equivalent calculated values of the band gaps for the Al-doped forms of the armchair and zigzag models of BNNTs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 83-87
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 83-87
نویسندگان
Mahmoud Mirzaei, Azita Nouri,