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[en] Highlights: • A series of intermetallic compounds of the form [Au2Ln] Ln = Eu, Yb, Lu have been theoretically studied. • An angular structure for the three studied compounds is predicted. • The metal-metal bond show a large covalent character mainly due the 6s-Au, 6s-Ln bonding interaction. • The ground state show a monodeterminantal character and is isolated with respect to the excited state. 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.