Study on the formation and the decomposition of AgN3 and a hypothetical compound ReN3 by using density functional calculations

TL;DR

This study uses density functional theory to compare the formation and decomposition of AgN3 and a hypothetical ReN3, providing insights into their stability, synthesis routes, and the factors influencing their stability.

Contribution

It introduces a hypothetical ReN3 compound and analyzes the formation and stability of AgN3 and ReN3 using computational methods, offering new perspectives on their synthesis and stability.

Findings

Both AgN3 and ReN3 are positive enthalpy compounds.

The stability depends on atomic force equilibrium, not just energy values.

Synthesis is conditioned by free nitrogen atom energy and reaction kinetics.

Abstract

We present a comparative study between ReN3 and AgN3 by using density functional theory. The ReN3 is a hypothetical compound proposed by us to interpret the Re to Re interplanar spacing of thin films grown by sputtering. Both, the AgN3 as the ReN3, are calculated as positive enthalpy compounds. The enthalpy might give a clue about the spontaneous decomposition of the solid form, but it cannot be interpreted as a restriction of its synthesizability. As from the calculated total-energy, we discuss the route for the formation of AgN3 starting from atomic species in aqueous solution. We propose that their synthesizability is conditioned by the energy of free nitrogen atoms, and the kinetics of reaction. We conclude that the intrinsic stability of a certain atomic arrangement depends only of the equilibrium of atomic forces, and not from the energy value associated with that structure.