Abstract

Structure and stability of framework molecules consisting of nitrogen atoms are analyzed. A novel class of such molecules, astralens, is proposed. Astralens are composed of several coalescent nanometer-long nanotubes. Depending on the form of the central part (core), astralens can be classified as cubic, hexagonal, and tetrahedral. Their structure and electronic properties are determined using the density functional theory. It is shown that covalent crystals, novel allotropic forms of nitrogen, can be formed on the basis of astralens. The crystals have Pm3m, P6/m, and Fd3m symmetries and are semiconductors with energy band gaps varying from 0.32 eV to 2.04 eV.

中文翻译：

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氮ASTRALENS：新型高能氮同素异形体结构的理论研究

摘要

分析了由氮原子组成的骨架分子的结构和稳定性。提出了一类新的此类分子，即 astralens。Astralens 由几个纳米长的聚结纳米管组成。根据中心部分（核心）的形式，星状体可以分为立方体、六边形和四面体。它们的结构和电子特性是使用密度泛函理论确定的。结果表明，可以在 astralens 的基础上形成共价晶体，即氮的新型同素异形体。这些晶体具有Pm 3 m、P 6/ m和Fd 3 m对称性，并且是能带隙从 0.32 eV 到 2.04 eV 变化的半导体。