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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)421-424
Number of pages4
JournalChemical Physics Letters
Volume683
DOIs
Publication statusPublished - 1 Sep 2017

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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

Cite this

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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.",
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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.

In: Chemical Physics Letters, Vol. 683, 01.09.2017, p. 421-424.

Research output: Contribution to journalArticle

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