کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416603 | 1506918 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A first-principles study on the behavior of HCl inside SWCNT
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The electronic and band structure for (14, 0) single wall carbon nanotube (SWCNT) with the HCl molecule and H2 molecule inside are investigated by using a first-principles method with the pseudopotential density functional theory (DFT). The calculated density of states and band structures can elucidate the differences for the behavior of HCl and H2 inside SWCNT. The HCl molecule has a binding energy about â0.24Â eV when it is put inside a (14, 0) SWCNT. Compared to HCl molecule, H2 did not induce any obvious change in the band structure and electronic property. A direct band gap 0.71Â eV is obtained with HCl molecule inside (14, 0) CNT, which is larger than the value for pure CNT and with H2 molecule inside (14, 0) SWCNT.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 905, Issues 1â3, 15 July 2009, Pages 44-47
Journal: Journal of Molecular Structure: THEOCHEM - Volume 905, Issues 1â3, 15 July 2009, Pages 44-47
نویسندگان
Ting Liang, Wei-Xue Li, Hong Zhang,