کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9789688 | 1512914 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles calculations on the open end of single-walled AlN nanotubes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using density functional theory with the generalized gradient approximation, we have studied geometrical and electronic structures of open-ended armchair and zigzag single-walled Aluminum nitride (AlN) nanotubes. For small armchair AlN nanotubes, at least with the diameter less than that of the (8,8) nanotube, a self-closure behavior occurs due to the interaction between dangling bonds of Al and N atoms at the open end. Especially for the (4,4) AlN nanotube, a hemispherical cap with an octagon is formed, which is one half of a round Al24N24 nanocage. The ionization potential of the Al-terminated zigzag AlN nanotube is smaller than that of the N-terminated one.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 27, Issues 1â2, March 2005, Pages 45-50
Journal: Physica E: Low-dimensional Systems and Nanostructures - Volume 27, Issues 1â2, March 2005, Pages 45-50
نویسندگان
Shimin Hou, Jiaxing Zhang, Ziyong Shen, Xingyu Zhao, Zengquan Xue,