Bonding in gold-rare earth [Au2M] (M=Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond

Resultado de la investigación: Contribución a la publicaciónArticle

Resumen

The electronic structure and bonding nature of a series of intermetallic gold-lanthanide [Au2Ln] molecules, where Ln=Eu, Yb, Lu is predicted via the DFT and CASSCF/CASPT2 calculations. The 2c-2e bond model shows a good description of the intermetallic bonding which have a large covalent component with important contribution from bonding interaction between the 6s-Au and the 6s-Ln shell of orbitals.

Idioma originalEnglish
PublicaciónChemical Physics Letters
Identificadores de objetos digitales
EstadoAccepted/In press - 27 ene 2017

Huella dactilar

Gold
Rare earth elements
Intermetallics
Discrete Fourier transforms
Rare earths
Electronic structure
Molecules
Ions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Páez-Hernández, Dayán; Muñoz-Castro, Alvaro; Arratia-Perez, Ramiro / Bonding in gold-rare earth [Au2M] (M=Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond.

En: Chemical Physics Letters, 27.01.2017.

Resultado de la investigación: Contribución a la publicaciónArticle

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title = "Bonding in gold-rare earth [Au2M] (M=Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond",
abstract = "The electronic structure and bonding nature of a series of intermetallic gold-lanthanide [Au2Ln] molecules, where Ln=Eu, Yb, Lu is predicted via the DFT and CASSCF/CASPT2 calculations. The 2c-2e bond model shows a good description of the intermetallic bonding which have a large covalent component with important contribution from bonding interaction between the 6s-Au and the 6s-Ln shell of orbitals.",
author = "Dayán Páez-Hernández and Alvaro Muñoz-Castro and Ramiro Arratia-Perez",
year = "2017",
month = "1",
doi = "10.1016/j.cplett.2017.03.074",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

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Bonding in gold-rare earth [Au2M] (M=Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond. / Páez-Hernández, Dayán; Muñoz-Castro, Alvaro; Arratia-Perez, Ramiro.

En: Chemical Physics Letters, 27.01.2017.

Resultado de la investigación: Contribución a la publicaciónArticle

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