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A density functional investigation on the electronic and magnetic properties of LnSi (Ln=La-Lu) Diatom

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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.

Bond lengths, vibrational frequencies, electron affinities, magnetic properties, and ionization potentials of the neutral and charged LnSi (Ln=La-Lu) diatom were calculated by using the density functional method with relativistic effect. The magnetic moment of LnSi (Ln=La-Lu) increased gradually from LaSi to EuSi and decreased from EuSi to LuSi.

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Acknowledgements

This work is supported by Natural Science fund of China (11179035), Innovation Program of Shanghai Municipal Education Commission (14YZ164) as well as Physical electronics disciplines (NO: 12XKJC01).

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Authors and Affiliations

  1. Institute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai, 201306, People’s Republic of China

    RUN-NING ZHAO, RUI CHEN & YAN-HONG YUAN

  2. Commerce Circulation School, Anhui Institute of International Business, Anhui, 231131, People’s Republic of China

    FAN GU

  3. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, 230029, People’s Republic of China

    JU-GUANG HAN

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  1. RUN-NING ZHAO
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  2. RUI CHEN
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  3. YAN-HONG YUAN
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  4. FAN GU
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  5. JU-GUANG HAN
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Correspondence to YAN-HONG YUAN or JU-GUANG HAN.

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ZHAO, RN., CHEN, R., YUAN, YH. et al. A density functional investigation on the electronic and magnetic properties of LnSi (Ln=La-Lu) Diatom. J Chem Sci 128, 365–371 (2016). https://doi.org/10.1007/s12039-015-1010-z

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