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

R. Britto Hurtado; M. Cortez-Valadez; R. Gámez-Corrales; M. Flores-Acosta

doi:10.1016/j.comptc.2017.12.008

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

R. Britto Hurtado, M. Cortez-Valadez, R. Gámez-Corrales, M. Flores-Acosta

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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 language	American English
Pages (from-to)	32-38
Number of pages	7
Journal	Computational and Theoretical Chemistry
DOIs	https://doi.org/10.1016/j.comptc.2017.12.008
State	Published - 15 Jan 2018

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title = "Structural and vibrational properties of gold-doped titanium clusters: A first-principles study",

abstract = "{\textcopyright} 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.",

author = "{Britto Hurtado}, R. and M. Cortez-Valadez and R. G{\'a}mez-Corrales and M. Flores-Acosta",

year = "2018",

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doi = "10.1016/j.comptc.2017.12.008",

language = "American English",

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journal = "Computational and Theoretical Chemistry",

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TY - JOUR

T1 - Structural and vibrational properties of gold-doped titanium clusters: A first-principles study

AU - Britto Hurtado, R.

AU - Cortez-Valadez, M.

AU - Gámez-Corrales, R.

AU - Flores-Acosta, M.

PY - 2018/1/15

Y1 - 2018/1/15

N2 - © 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.

AB - © 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.

U2 - 10.1016/j.comptc.2017.12.008

DO - 10.1016/j.comptc.2017.12.008

M3 - Article

SP - 32

EP - 38

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -

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

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