Insights into the all-metal [Sb3Au3Sb3]3− sandwich complex from a QTAIM and stress tensor analysis

Abstract

A QTAIM investigation of the [Sb3Au3Sb3]3− sandwich complex is consistent with a previous investigation and reveals all of the bond critical points (BCPs) to be closed-shell BCPs with a degree of covalent character. All of the Sb--Au BCPs and Sb--Sb BCPs are found to possess metallicity. From the stress tensor analysis a topological instability in the Sb--Au BCPs and Sb--Sb BCPs is revealed highlighting the need for an improved charge density. The topological instability is removed by using the SR-ZORA method to describe relativistic effects.