Structural and vibrational properties of gold-doped titanium clusters: A first-principles study

This article presents the fabrication of Metallic structures made of ultra-small clusters. The study of metallic clusters is essential in the understanding of the physical properties of this type of systems. In this sense, first-principles calculations of the structural and vibrational properties of the clusters Ti_nAu (n = 2–15) and (TiAu)_m (m = 1–10) were studied by density functional theory (DFT) with the functional B3LYP and the LANL2DZ basis set. The results indicate that cases Ti₇ and Ti₁₃ are magic number clusters that correspond to those reported in literature. Similarly, caseTi₂Au is a magic number cluster, as it shows a maximum value in the second difference of energy. The study found that the symmetrical modes which show a radial expansion-contraction movement are the most intense vibrational modes in all the structures.