DMol³ was used to calculate the geometry optimization of the system, employing the gradient descent method as the primary algorithm for minimizing the total energy of the system . Geometry optimization aims to find the equilibrium configuration of a molecular or solid-state system, where the total potential energy is minimized, and the forces on all atoms approach zero. The gradient descent method iteratively updates the atomic positions along the direction of the steepest descent of the energy gradient. Mathematically, the position of an atom at step n +1 is updated based on the gradient of the potential energy E with respect to its coordinates, expressed as in equation ( ):