Bonding in gold-rare earth [Au2M] (M = Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond
MetadataShow full item record
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. © 2017 Elsevier B.V.
Showing items related by title, author, creator and subject.
Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations (2020) Gam F.; Paez-Hernandez D.; Arratia-Perez R.; Liu C.W.; Kahlal S.; Saillard J.-Y.; Muñoz-Castro A. (Wiley-VCH Verlag, 2017)
Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America (2020) Macleod-Carey D.; Caramori G.F.; Guajardo-Maturana R.; Paez-Hernandez D.; Muñoz-Castro A.; Arratia-Perez R. (John Wiley and Sons Inc., 2019)
Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods (2020) Muñoz-Castro A.; Paez-Hernandez D.; Arratia-Perez R. (Elsevier B.V., 2017)