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• W2953038963 abstract "Much recent attention has been given to molecules containing only nitrogen atoms. Such molecules Nx can undergo the reaction Nx → (x/2)N2, which is very exothermic. These molecules are potential candidates for high energy density materials (HEDM). However, many all-nitrogen molecules dissociate too easily to be stable, practical energy sources. It is important to know which nitrogen molecules will be stable and which will not. In the current study, a variety of N12 cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable. Calculations are carried out using Hartree−Fock (HF) theory, gradient-corrected density functional theory (DFT), and Moller−Plesset perturbation theory (MP2 and MP4). Relative energies among the various isomers are calculated and trends are examined in order to determine which structural features lead to the most energetically favorable molecules." @default.
• W2953038963 created "2019-06-27" @default.
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• W2953038963 date "2003-10-24" @default.
• W2953038963 modified "2023-09-23" @default.
• W2953038963 title "What Makes an N₁₂ Cage Stable?" @default.
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• W2953038963 doi "https://doi.org/10.1021/ic034696j" @default.
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