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

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Abstract

© 2017 Elsevier B.V. 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 TinAu (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 Ti7and Ti13are 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.
Original languageAmerican English
Pages (from-to)32-38
Number of pages7
JournalComputational and Theoretical Chemistry
DOIs
StatePublished - 15 Jan 2018

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