First-principles structure prediction of two-dimensional HCN polymorphs obtained via formal molecular polymerization?

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DOI:10.1039/D2NR07239D
作者：Heng Zhang, Junjie Wang, Frédéric Guégan and Gilles Frapper
文献类型：期刊论文
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Royal Society of Chemistry (RSC)

Abstract：In the present study, ab initio evolutionary algorithms and heuristic approach were used to predict new two-dimensional (2D) hydrogen cyanide crystalline phases based on HCN and HNC molecula

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