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

TL;DR

This study uses density functional theory to analyze how hydrogen atoms affect the structure and stability of C$_3$N$_2$, revealing minimal lattice change and altered vibrational properties.

Contribution

It provides the first ab initio analysis of hydrogen encapsulation effects on C$_3$N$_2$'s structural and dynamical stability.

Findings

Hydrogen leaves the lattice constant nearly unchanged.

C$_3$N$_2$ remains dynamically stable with a guest atom.

Guest vibrational modes lower the acoustic bandwidth.

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$_2$.