Ab initio study of structural properties and dynamical stability of C${}_3$N${}_2$ encapsulating H guest atom

Abstract

We have investigated the structural properties and dynamical stability of C${}_3$N${}_2$ hosting hydrogen as a guest atom. The calculations were performed using the density functional theory (DFT) as implemented in Quantum espresso code. The generalized gradient approximation approach was used throughout the calculations presented here. We find that the guest atom leaves the lattice constant of the host almost unchanged. We, therefore, noted that C${}_3$N${}_2$ remains dynamically stable when a single guest atom is inserted into its cage-like structure. We also established that the guest vibrational modes are low-lying modes that lower the acoustic bandwidth of C${}_3$N${}_2$.