2016/08/16 by Ossama Kullie, Kullie, Ossama
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Luminescence Properties of Advanced Materials #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1608.04703
arxiv created 2016/08/16 · arxiv updated 2016/08/17
In this work we present a four component relativistic theoretical investigation of the trihalides of lutetium and lawrencium, LuX3, LrX3 (X= F, Cl, Br, I) respectively using density functional theory (DFT) with different density functional and a geometrical optimisation procedure as implemented in DIRAC-package. The results show the trend of bonding from lighter to the heavier halide atoms and between 4f/5f atoms Lu and Lr.