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- W2089553894 abstract "The phase diagram for the precursors to polymeric nitrogen, species of molecular nitrogen, is well known up to $ensuremath{sim}30text{ }text{GPa}$. The $ensuremath{zeta}$ molecular phase, the supposed precursor to the highly sought polymeric nitrogen phase, has been confirmed experimentally at higher pressures but the limits of x-ray and Raman characterization techniques have made it difficult to assign its structure. We present an exhaustive computational study of the high-pressure molecular nitrogen potential-energy surface using ab initio density-functional theory calculations, wherein we have identified possible structures which relate to the experimental findings published thus far." @default.
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- W2089553894 date "2009-09-25" @default.
- W2089553894 modified "2023-10-10" @default.
- W2089553894 title "Genetic algorithm and first-principles DFT study of the high-pressure molecular<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi>ζ</mml:mi></mml:math>phase of nitrogen" @default.
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- W2089553894 doi "https://doi.org/10.1103/physrevb.80.104117" @default.
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