Uncovering Chemical Homology of Superheavy Elements: A Close Look at Astatine

25 July 2024, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The fascination with superheavy elements (SHE) spans the nuclear physics, astrophysics, and theoretical chemistry communities. Extreme relativistic effects govern these elements' chemistry and challenge the traditional notion of the periodic law. The experimental quest for SHE critically depends on theoretical predictions of these elements' properties, especially chemical homology, which allows for successful prototypical experiments with more readily available lighter homologs of SHE. This work is a comprehensive quantum-chemical investigation into astatine (At) as a non-intuitive homolog of element 113, nihonium (Nh). Combining relativistic coupled-cluster and density functional theory approaches, we model the behavior of At and AtOH in thermochromatographic experiments on a pristine gold surface. Insights into the electronic structure of AtOH and NhOH and accurate estimates of At–gold and AtOH–gold adsorption energies rationalize recent experimental findings and justify the use of At as a chemical homolog of Nh for the successful design of future experiments on Nh detection and chemical characterization.

Keywords

astatine
nihonium
superheavy elements
relativistic density functional theory
relativistic coupled-cluster theory
relativistic effects

Supplementary materials

Title
Description
Actions
Title
Basis sets
Description
All basis sets for Tl, At, and Nh.
Actions
Title
XYZ files
Description
XYZ coordinate files of all structures.
Actions
Title
Fock-space relativistic coupled-cluster calculations
Description
Output files of (1h,1p) Fock-space relativistic coupled-cluster calculations of TlOH, AtOH, and NhOH molecules.
Actions
Title
Electronic supplementa materials
Description
A hypothetical explanation of earlier studies' controversy.
Actions

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.