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• W2945340402 abstract "All-nitrogen anions have attracted extensive attention because of their unique chemical and physical properties, and potential applications as high-energy density materials. Here, we discovered two N44- anions with planar zigzag and tripodal structures in BeN2 compound using first-principle calculations with structural search. At ambient conditions, both of them have high kinetic and thermodynamic stability with high energy density (2.48 kJ/g, and 2.95 kJ/g relative to Be3N2 and N2 gas). The zigzag N44− anion has P21/c space group in BeN2 compound and is energetically favorite in the pressure range of 0−48 GPa. While tripodal N44− anion has Cm space group and is energetically favorite in the pressure range of 48−100 GPa. Further analysis of chemical bonding pattern and electronic properties show that the Be atoms provide 2s electrons to alter the bonding state of N44− as well as use empty outer shell 2p orbital to accommodate lone pair electrons of N atoms, forming coordinate bonds to stabilize the compounds. More important, the calculated formation of enthalpies indicate that the zigzag and tripodal N44− can be synthesized via compressing Be3N2 and N2 at a modest pressure. Our results provide a scheme to synthesis N44- anions and stabilize all-nitrogen anions by introducing beryllium atoms." @default.
• W2945340402 created "2019-05-29" @default.
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• W2945340402 date "2019-05-01" @default.
• W2945340402 modified "2023-10-16" @default.
• W2945340402 title "Stable zigzag and tripodal all-nitrogen anion N₄⁴⁻ in BeN₂" @default.
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• W2945340402 doi "https://doi.org/10.1063/1.5098867" @default.
• W2945340402 hasPublicationYear "2019" @default.
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