caa a22 4500 606181547 CHVBK 20210128100811.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s10876-014-0803-4 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0803-4 A Density Functional Investigation on the Actinide Element and Silicon: AnSi (An=Ac-Lr) Diatomic Systems [Elektronische Daten] [Run-Ning Zhao, Yanhong Yuan, Ju-Guang Han] Bond lengths, vibrational frequencies, electronic properties, magnetic properties, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of the AnSi (An=Ac-Lr) diatomic systems are studied by using the density functional method with relativistic effect being taken into accounts. The calculated natural populations of the AnSi (An=Ac-Lr) diatomic systems show that the charges are transferred mainly from 7s 2 to 6d, and most of 5f subshell in the AnSi is inert and without involving chemical bonding. The calculated HOMO-LUMO gaps of the AnSi (An=Ac-Lr) diatomic systems are increased and exhibit oscillating behaviors from AcSi to EsSi. According to the calculated magnetic moments of AnSi (An=Ac-Lr), it is exhibited that total magnetic moments depend on the electrons in 5f subshell which generates the magnetic properties of the AnSi diatoms. The calculated results are compared with available theoretical and experimental results, a good agreement is reached. Springer Science+Business Media New York, 2014 Actinide elements and silicon nationallicence Relativistic DFT calculation nationallicence Electronic properties nationallicence Magnetic properties nationallicence Zhao Run-Ning Institute of Applied Mathematics and Physics, Shanghai DianJi University, 201306, Shanghai, People's Republic of China aut Yuan Yanhong Institute of Applied Mathematics and Physics, Shanghai DianJi University, 201306, Shanghai, People's Republic of China aut Han Ju-Guang National Synchrotron Radiation Laboratory, University of Science and Technology of China, 230029, Hefei, People's Republic of China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/4(2015-07-01), 1143-1152 1040-7278 26:4<1143 2015 26 10876 https://doi.org/10.1007/s10876-014-0803-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0803-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhao Run-Ning Institute of Applied Mathematics and Physics, Shanghai DianJi University, 201306, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Yuan Yanhong Institute of Applied Mathematics and Physics, Shanghai DianJi University, 201306, Shanghai, People's Republic of China aut NATIONALLICENCE 700 1- Han Ju-Guang National Synchrotron Radiation Laboratory, University of Science and Technology of China, 230029, Hefei, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/4(2015-07-01), 1143-1152 1040-7278 26:4<1143 2015 26 10876