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.

IdiomaEnglish
Páginas421-424
Número de páginas4
PublicaciónChemical Physics Letters
Volumen683
DOI
EstadoPublished - 1 sep 2017

Huella dactilar

Lanthanoid Series Elements
Gold
Rare earths
rare earth elements
Ions
gold
Intermetallics
intermetallics
ions
Discrete Fourier transforms
Electronic structure
electronic structure
orbitals
Molecules
molecules
interactions

ASJC Scopus subject areas

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

Citar esto

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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 = "Day{\'a}n P{\'a}ez-Hern{\'a}ndez and Alvaro Mu{\~n}oz-Castro and Ramiro Arratia-Perez",
year = "2017",
month = "9",
day = "1",
doi = "10.1016/j.cplett.2017.03.074",
language = "English",
volume = "683",
pages = "421--424",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

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, Vol. 683, 01.09.2017, p. 421-424.

Resultado de la investigación: Contribución a la publicaciónArticle

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