کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395377 | 1505662 | 2011 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study of boron-doped aluminum phosphide nanotubes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A theoretical study of boron-doped aluminum phosphide nanotubes A theoretical study of boron-doped aluminum phosphide nanotubes](/preview/png/5395377.png)
چکیده انگلیسی
Density functional theory (DFT) calculations were performed to investigate the properties of boron-doped (B-doped) models of representative (4, 4) armchair and (6, 0) zigzag aluminum phosphide nanotubes (AlPNTs). Chemical shielding (CS) parameters were also calculated for the optimized structures. The results indicated that the bond distances and tip diameters do not detect the effects of dopant whereas band gap energies and dipole moments detect notable effects. CS parameters also indicated that the replacement of P atom by B atom in the zigzag AlPNT yields the most significant changes in properties of nanotube among all B-doped AlPNTs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 294-297
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 294-297
نویسندگان
Maryam Mirzaei, Mahmoud Mirzaei,