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

TL;DR

This study explores how the energy and electronic properties of covalently bonded CL-20 chains depend on their effective size, indicating potential for stable bulk covalent CL-20 solids with specific electronic characteristics.

Contribution

It introduces a method to construct and analyze one-dimensional covalent CL-20 chains, revealing their stability and electronic properties as a function of chain length.

Findings

Longer chains are more thermodynamically stable.

Bulk covalent CL-20 may be energetically favorable.

Chains are wide-bandgap semiconductors.

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.