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

dc.contributor.author	Páez-Hernández D.
dc.contributor.author	Muñoz-Castro A.
dc.contributor.author	Arratia-Perez R.
dc.date.accessioned	2020-09-02T22:26:00Z
dc.date.available	2020-09-02T22:26:00Z
dc.date.issued	2017
dc.identifier	10.1016/j.cplett.2017.03.074
dc.identifier.citation	683, , 421-424
dc.identifier.issn	00092614
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5863
dc.description	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.
dc.language.iso	en
dc.publisher	Elsevier B.V.
dc.title	Bonding in gold-rare earth [Au2M] (M = Eu, Yb, Lu) ions. A strong covalent gold-lanthanide bond
dc.type	Article

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