Relating Atomic Energy, Radius and Electronegativity Through Compression

M. Rahm, P. Erhart, and R. Cammi
Chemical Sciences (2021)
doi: 10.1039/D0SC06675C

Trends in atomic properties are well-established tools for guiding the analysis and discovery of materials. Here, we show how compression can reveal a long sought-after connection between two central chemical concepts – van-der-Waals (vdW) radii and electronegativity – and how these relate to the driving forces behind chemical and physical transformations.