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- W3137138876 abstract "Abstract Different from conventional insulating or semiconducting boron nitride, metallic BN has received increasing attention in recent years as its intrinsic metallicity grants it great potential for broad applications. In this study, by assembling the experimentally synthesized pentagonal B 2 N 3 units, we have proposed the first pentagon-based three-dimensional (3D) metallic boron nitride, labeled penta-B 4 N 7. First-principles calculations together with molecular dynamics simulations and convex hull diagram show that penta-B 4 N 7 is not only thermally, dynamically and mechanically stable, but also three dimensionally metallic. A detailed analysis of its electronic structure reveals that the intrinsic metallicity comes from the delocalized electrons in the partially occupied antibonding N–N π orbitals. Equally important, the energy density of penta-B 4 N 7 is found to be 4.07 kJ g −1 , which is the highest among that of all the 3D boron nitrides reported so far." @default.
- W3137138876 created "2021-03-29" @default.
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- W3137138876 creator A5031119351 @default.
- W3137138876 creator A5036121968 @default.
- W3137138876 date "2021-04-20" @default.
- W3137138876 modified "2023-09-25" @default.
- W3137138876 title "Pentagonal B<sub>2</sub>N<sub>3</sub>-based 3D metallic boron nitride with high energy density" @default.
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- W3137138876 doi "https://doi.org/10.1088/1361-648x/abeffb" @default.
- W3137138876 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33735850" @default.
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