کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1816701 | 1525270 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Reconstruction of mono-vacancies in carbon nanotubes: Atomic relaxation vs. spin polarization
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Reconstruction of mono-vacancies in carbon nanotubes: Atomic relaxation vs. spin polarization Reconstruction of mono-vacancies in carbon nanotubes: Atomic relaxation vs. spin polarization](/preview/png/1816701.png)
چکیده انگلیسی
We have investigated the reconstruction of mono-vacancies in carbon nanotubes using density functional theory (DFT) geometry optimization and electronic structure calculations, employing a numerical basis set. We considered mono-vacancies in achiral nanotubes with diameter range â4-9Â Ã
. Contrary to previous tight-binding calculations, our results indicate that mono-vacancies could have several metastable geometries, confirming the previous plane-wave DFT results. Formation energy of mono-vacancies is 4.5-5.5eV, increasing with increasing tube diameter. Net magnetic moment decreases from ideal mono-vacancy value after reconstruction, reflecting the reduction of the number of dangling bonds. In spite of the existence of a dangling bond, ground state of mono-vacancies in semiconducting tubes have no spin polarization. Metallic carbon nanotubes show net magnetic moment for most stable structure of mono-vacancy, except for very small diameter tubes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volumes 376â377, 1 April 2006, Pages 272-275
Journal: Physica B: Condensed Matter - Volumes 376â377, 1 April 2006, Pages 272-275
نویسندگان
S. Berber, A. Oshiyama,