Cu(n) Clusters (n = 13, 43, and 55) as Possible Degradant Agents of mSF(6) Molecules (m = 1, 2): A DFT Study

[Image: see text] In order to obtain the structural and electronic properties of pristine copper clusters and Cu(13)–SF(6), Cu(43)–SF(6), Cu(55)–SF(6), Cu(13)–2SF(6), Cu(43)–2SF(6), and Cu(55)–2SF(6) systems, DFT calculations were carried out. For Cu(13)–mSF(6), its surface suffers a drastic deformation, and Cu(43)–mSF(6) 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 SF(6) molecule; however the second molecule is bonded to the latter systems and for Cu(55)–mSF(6) (m = 1 and 2) a structural transformation from SF(6) →SF(4) appears as well as inner and outer shells that display slight deformations. The electronic gaps do not exhibit drastic changes after adsorption of mSF(6) molecules, and the magnetic moment remains without alterations. The whole system shows thermal and vibrational stability. In addition, for Cu(13)–mSF(6) the values of the optical gap and intensity of the optical exhibit changes with respect to the pristine case (Cu(13)), and the rest of the systems do not exhibit major oscillations. These icosahedral copper clusters emerge as a good option to degrade mSF(6) molecules.