کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1811302 | 1025591 | 2011 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A computational study of silicon-doped aluminum phosphide nanotubes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A computational study of silicon-doped aluminum phosphide nanotubes A computational study of silicon-doped aluminum phosphide nanotubes](/preview/png/1811302.png)
چکیده انگلیسی
We performed density functional theory (DFT) calculations to investigate the properties of silicon-doped (Si-doped) models of representative (4,4) armchair and (6,0) zigzag aluminum phosphide nanotubes (AlPNTs). The structures were allowed to relax and the chemical shielding (CS) parameters were calculated for the atoms of optimized structures. The results indicated that the band gap energies and dipole moments detect the effects of dopant. The CS parameters also indicated that the Al and P atoms close to the Si-doped region are such reactive atoms, which make the Si-doped AlPNTs more reactive than the pristine AlPNTs. Moreover, replacement of P atom by the Si atom makes AlPNT more reactive than the replacement of Al atom by the Si atom.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 1, 1 January 2011, Pages 84–87
Journal: Physica B: Condensed Matter - Volume 406, Issue 1, 1 January 2011, Pages 84–87
نویسندگان
Maryam Mirzaei, Azadeh Aezami, Mahmoud Mirzaei,