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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A first-principles study on the behavior of HCl inside SWCNT
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 −0.24 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 0.71 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 1–3, 15 July 2009, Pages 44-47
نویسندگان
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