Non-Bonded Radii of the Atoms Under Compression
Journal article, 2020

Abstract: We present quantum mechanical estimates for non-bonded, van der Waals-like, radii of 93 atoms in a pressure range from 0 to 300 gigapascal. Trends in radii are largely maintained under pressure, but atoms also change place in their relative size ordering. Multiple isobaric contractions of radii are predicted and are explained by pressure-induced changes to the electronic ground state configurations of the atoms. The presented radii are predictive of drastically different chemistry under high pressure and permit an extension of chemical thinking to different thermodynamic regimes. For example, they can aid in assignment of bonded and non-bonded contacts, for distinguishing molecular entities, and for estimating available space inside compressed materials. All data has been made available in an interactive web application.

atomic properties

high pressure

electronic structure

van der Waals radii

condensed matter

Author

Martin Rahm

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Mattias Ångqvist

Chalmers, Physics, Materials and Surface Theory

Magnus Rahm

Chalmers, Physics, Condensed Matter and Materials Theory

Paul Erhart

Chalmers, Physics, Condensed Matter and Materials Theory

Roberto Cammi

University of Parma

ChemPhysChem

1439-4235 (ISSN) 1439-7641 (eISSN)

Vol. 21 21 2441-2453

Concepts and predictions for new high-pressure materials

ÅForsk, 2020-08-01 -- 2023-03-31.

Analysis and Modelling Service for Engineering Materials Studied with Neutrons

Swedish Research Council (VR), 2018-11-01 -- 2020-12-31.

Subject Categories

Atom and Molecular Physics and Optics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1002/cphc.202000624

More information

Latest update

1/27/2021