کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1334102 979140 2005 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Stability and electronic structure of BN negative disclination
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Stability and electronic structure of BN negative disclination
چکیده انگلیسی

We investigate, using first-principles calculations, the stability and electronic structure of disclinations, in nitride boron monolayers, with angle of θ=-60∘θ=-60∘, called saddle-like compounds. Such structures present antiphase boundaries (APBs) that cause a reduction of the work function of the nanosaddle, relative to the BN bulk value, by as much as 3.5eV. Our results also indicate that nanosaddles with a lower number of B–B and N–N are the most stable among the studied structures. In addition, we find that APBs with carbon can enhance their stability.

Nitride boron nanosaddle with -60∘-60∘ disclination and anthiphase boundary nitrogen. Boron, nitrogen and hydrogen are represented in yellow, blue, and white, respetively.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 178, Issue 10, October 2005, Pages 3090–3094
نویسندگان
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