Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

• Published in: The Journal of physics and chemistry of solids 2017-09, Vol.108, p.82-87
• Main Authors: Katin, Konstantin P., Maslov, Mikhail M.
• Format: Article
• Language: English
• Subjects: ab initio calculations; CL-20 chains; Conductance; Crystal engineering; HOMO-LUMO gap; Thermodynamic stability
• ISSN: 0022-3697; 1879-2553
• DOI: 10.1016/j.jpcs.2017.04.020

One-dimensional CL-20 chains have been constructed using CH2 molecular bridges for the covalent bonding between isolated CL-20 fragments. The energy and electronic properties of the obtained nanostructures have been analyzed by means of density functional theory and nonorthogonal tight-binding model considering Landauer-Büttiker formalism. It has been found that such systems become more thermodynamically stable as the efficient length of the chain increases. Thus, the formation of bulk covalent CL-20 solids may be energetically favorable, and such structures may possess high kinetic stability comparing to the CL-20 molecular crystals. As for electronic properties of pure CL-20 chains, they are wide-bandgap semiconductors with energy gaps equal to several electron volts that makes their use in nanoelectronic applications problematic without any additional modification. CL-20 chains can be constructed through CH2 molecular bridges. Such systems become more thermodynamically stable as their efficient length increases. So, the formation of 2D crystals and bulk covalent solids on CL-20 basis with high thermodynamic and kinetic stabilities is possible for various applications. [Display omitted] •Chains based on CL-20 fragments can be constructed through CH2 molecular bridges.•CL-20 chain becomes more thermodynamically stable as its efficient length increases.•Pure CL-20 chains are wide-bandgap semiconductors.•The formation of 2D crystals and bulk covalent solids on CL-20 basis is possible.