کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1515619 | 1511532 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Novel high-pressure crystal structures of boron trifluoride
ترجمه فارسی عنوان
ساختارهای بلوری بلور نوترال از تری فلوراید بور
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی
This study systematically investigated the high-pressure crystal structures of solid trifluoride (BF3) using first principle structure searches and several high-pressure phases were predicted. We found that the coordination of B atoms increased from 3 to 4 at 11Â GPa, and to 6 at 160Â GPa, while all the F atoms were bridge bonding at a sufficiently high pressure, from terminal bonding. Further calculations of the electronic properties showed that solid BF3 remained insulating up to the highest pressure considered, i.e., 300Â GPa. Phonon calculations indicated that all the predicted structures of BF3 are dynamically stable under high pressure. These results show that pressure plays an important role in the changing chemical environments of elements, thereby improving our understanding of the evolution of structure and bonding with compression in other molecular systems, particularly in other boron trihalides.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 75, Issue 10, October 2014, Pages 1094-1098
Journal: Journal of Physics and Chemistry of Solids - Volume 75, Issue 10, October 2014, Pages 1094-1098
نویسندگان
Wenwen Cui, Jingming Shi, Hanyu Liu, Cheng Lu, Hui Wang,