Cu n Clusters (n = 13, 43, and 55) as Possible Degradant Agents of mSF6 Molecules (m = 1, 2): A DFT Study

In order to obtain the structural and electronic properties of pristine copper clusters and Cu13–SF6, Cu43–SF6, Cu55–SF6, Cu13–2SF6, Cu43–2SF6, and Cu55–2SF6 systems, DFT calculations were carried out. For Cu13–mSF6, its surface suffers a drastic deformation, and Cu43–mSF6 at its outer surface reveals strong interaction for the first chemical molecule; when the second molecule is interacting, these outer surfaces are not severely affected. These two cases degraded fully the first SF6 molecule; however the second molecule is bonded to the latter systems and for Cu55–mSF6 (m = 1 and 2) a structural transformation from SF6 →SF4 appears as well as inner and outer shells that display slight deformations. The electronic gaps do not exhibit drastic changes after adsorption of mSF6 molecules, and the magnetic moment remains without alterations. The whole system shows thermal and vibrational stability. In addition, for Cu13–mSF6 the values of the optical gap and intensity of the optical exhibit changes with respect to the pristine case (Cu13), and the rest of the systems do not exhibit major oscillations. These icosahedral copper clusters emerge as a good option to degrade mSF6 molecules.