Simulation of metastable CL-20 cluster structures

Ensembles of C6H6N12O12 (CL-20) clusters with different types of intercluster bonds have been studied theoretically. The stability of such cluster has been investigated and the heights of potential barriers preventing their decomposition or isomerization have been determined by means of quantum-mechanical calculations based on the density functional theory and nonorthogonal tight-binding model. From the analysis of molecular dynamics data and potential energy hypersurface of these metastable configurations, it has been established that dimers and tetramers of CL-20 clusters are characterized by sufficiently high kinetic stability, which suggests the theoretical possibility of creation of high-energy covalent crystals on their basis.