A Density Functional Investigation on the Actinide Element and Silicon: AnSi (An = Ac–Lr) Diatomic Systems

Abstract

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.