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

Journal of Chemical Sciences

Han Ju-Guang3²  Gu Fan³  Chen Rui¹  Zhao Run-Ning¹  Yuan Yan-Hong1¹ 

[1] Institute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai 201306, People’s Republic of China$$;National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, People’s Republic of China$$;Commerce Circulation School, Anhui Institute of International Business, Anhui 231131, People’s Republic of China$$

关键词: Magnetic moment;    geometries;    electronic properties;    HOMO-LUMO gaps;    DFT.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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 6s2 to 5d,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-LUMOgaps 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 μB, which is the highest one. Comparisons with the available experimental and theoretical values are made and a good agreement is reached.

【 授权许可】

Unknown