Abstract
Bond lengths, vibrational frequencies, electron affinities, magnetic properties, and ionization potentials of the neutral and charged LnSi (Ln =La-Lu) diatom were studied by using the density functional method with relativistic effect being taken into account. Ground state was assigned for each species. The calculated natural populations of LnSi (Ln =La-Lu) exhibit that the charges are transferred mainly from 6 s 2 to 5 d,and most of 4f subshell in LnSi is inert without involving chemical bonding. The calculated highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps show that the HOMO-LUMO gaps are increased and exhibit oscillating behavior from LaSi to LuSi. Interestingly, total magnetic properties of LnSi (Ln =La-Lu)diatoms depend on the localized 4f electrons which generate the magnetic moment of LnSi diatoms; additionally, the magnetic moment of EuSi is 11 μ B, which is the highest one. Comparisons with the available experimental and theoretical values are made and a good agreement is reached.
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