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Polymeric nitrogen as a new class of high energy density materials has promising applications. We develop a new scheme of crystal structure searching in a confined space using external confining potentials fitted from firstprinciples calculations. As a showcase, this method is employed to systematically explore novel polymeric nitrogen structures confined in single-walled carbon nanotubes. Several quasi-one-dimensional single-bonded polymeric nitrogen structures are realized, two of them are com... 相似文献
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