Article ID Journal Published Year Pages File Type
1515619 Journal of Physics and Chemistry of Solids 2014 5 Pages PDF
Abstract
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 11 GPa, and to 6 at 160 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., 300 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.
Related Topics
Physical Sciences and Engineering Materials Science Electronic, Optical and Magnetic Materials
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