Characterization of Ptn (n = 2–12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study

Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Ptn (n = 1–12) were studied in the present work within the framework of the density functional theory. Structures for n = 7, 10, 11 and 12 have not been reported before, in other cases agreement exists with results reported by other authors, as are the data obtained through vibrational spectroscopy calculations. Results obtained from global reactivity descriptors such as chemical potential, chemical hardness and electrophilicity index, indicate that platinum clusters up to twelve atoms tend to increase their reactivity with size.

► Pt clusters up to twelve atoms are studied using density functional theory. ► Equilibrium geometries are obtained. ► Binding energies per atom are used as a stability criterion. ► Characterized through chemical reactivity descriptors and vibrational spectroscopy. ► The reactivity of the clusters tends to increase with size.