کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1545243 | 997589 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Car-Parrinello simulation of initial growth stage of gallium nitride on carbon nanotubes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
Car-Parrinello molecular dynamics (CPMD) simulations based on the density functional theory (DFT) were conducted to determine the initial growth process of gallium nitride on exterior wall of single-walled carbon nanotubes (SWCNTs). The theoretical results revealed that the nitrogen-adsorbed surface is more easily formed on the pristine surface of SWCNTs than on the gallium-adsorbed surface. The results also demonstrated that the growth of gallium nitride on metallic SWCNTs is more stable than that on semiconducting ones. The gallium nitride construction structures on both (10, 0) and (5, 5) SWCNTs come to satisfy the electron counting model. Our theoretical approach provides an atomic-scale insight into the regions of the initial growth processes of gallium nitride on single-wall carbon nanotubes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 41, Issue 7, June 2009, Pages 1143-1146
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 41, Issue 7, June 2009, Pages 1143-1146
نویسندگان
Han Yan, Zhiyin Gan, Xiaohui Song, Qiang Lv, Jingping Xu, Sheng Liu,