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

Abstract

One-dimensional CL-20 chains have been constructed using CH$_2$ molecular bridges for the covalent bonding between isolated CL-20 fragments. The energy and electronic properties of the nanostructures obtained have been analyzed by means of density functional theory and nonorthogonal tight-binding model considering Landauer-B\"uttiker 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.