The covalent low-dimensional nanostructures built with CL-20 units by means of CH₂ molecular bridges are examined in order to investigate the possibility and probability of creating covalently bonded arrays with CL-20 fragments as building blocks. In this way, various CL-20 oligomers were constructed including simple and double chains as well as surface-like networks. Density functional theory at the PBE0/6-311G(d,p) level indicates that CL-20 covalent systems become more thermodynamically stable as their effective size and dimensionality increase. Thus, the formation of bulk covalent CL-20 solids may be energetically favorable, and such structures may possess high kinetic stability compared with the CL-20 molecular crystals. However, at the bulk limit, such structures can be attributed to wide-bandgap semiconductors, and electron transfer within the CL-20 chain or network may occur only through doping or substitution with additional functional groups. In addition, chemical reactivity indices such as chemical hardness and softness, chemical potential, electronegativity, and electrophilicity were calculated and analyzed.

中文翻译：

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CL-20共价链和网络的电子和反应性特征：密度泛函理论研究†

通过CH ₂用CL-20单元构建的共价低维纳米结构为了研究以CL-20片段为结构单元建立共价键阵列的可能性和可能性，研究了分子桥。以这种方式，构建了包括简单和双链以及表面状网络在内的各种CL-20低聚物。在PBE0 / 6-311G（d，p）级别的密度泛函理论表明，CL-20共价体系随着有效尺寸和尺寸的增加而变得热力学更稳定。因此，形成整体上共价的CL-20固体可能在能量上是有利的，并且与CL-20分子晶体相比，这种结构可以具有高的动力学稳定性。但是，从整体上看，这种结构可以归因于宽带隙半导体，CL-20链或网络中的电子转移只能通过掺杂或被其他官能团取代而发生。另外，计算和分析化学反应性指数，例如化学硬度和柔软度，化学势，电负性和亲电性。