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

Resultado de la investigación: Research - revisión exhaustivaArticle

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
PublicaciónChemical Physics Letters
DOI
EstadoAccepted/In press - 27 ene 2017

Huella dactilar

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

ASJC Scopus subject areas

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

Citar esto

@article{1d9c99ceb4f347e4b083fffe40c4a51a,
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",

}

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: Research - revisión exhaustivaArticle

TY - JOUR

T1 - Bonding in gold-rare earth [Au2M] (M=Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond

AU - Páez-Hernández,Dayán

AU - Muñoz-Castro,Alvaro

AU - Arratia-Perez,Ramiro

PY - 2017/1/27

Y1 - 2017/1/27

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85016435280&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2017.03.074

DO - 10.1016/j.cplett.2017.03.074

M3 - Article

JO - Chemical Physics Letters

T2 - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -