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
N1 - Funding Information:
This work has been supported by Grants FONDECYT 11140294, FONDECYT 1150629, FONDECYT 1140359 and Project RC120001 of the ?Iniciativa Cient?fica Milenio del Ministerio de Econom?a Fomento y Turismo del Gobierno de Chile?.
PY - 2017/9/1
Y1 - 2017/9/1
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
AN - SCOPUS:85016435280
SN - 0009-2614
VL - 683
SP - 421
EP - 424
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -