A Density Functional study of Covalency in the Trihalides of Lutetium and Lawrencium

TL;DR

This study uses relativistic density functional theory to analyze covalency trends in lutetium and lawrencium trihalides, revealing how bonding characteristics evolve with different halides and between 4f and 5f elements.

Contribution

It provides a relativistic DFT analysis of LuX3 and LrX3 trihalides, highlighting covalency trends across different halides and elements.

Findings

Bonding trends vary from lighter to heavier halides.

Differences in covalency between Lu and Lr are identified.

Relativistic effects influence bonding characteristics.

Abstract

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.