title: Atomic and Ionic Radii of Elements 1-96.
abstract: Atomic and cationic radii have been calculated for the first 96 elements, together with selected anionic radii. The metric adopted is the average distance from the nucleus where the electron density falls to 0.001 electrons per bohr(3) , following earlier work by Boyd. Our radii are derived using relativistic all-electron density functional theory calculations, close to the basis set limit. They offer a systematic quantitative measure of the sizes of non-interacting atoms, commonly invoked in the rationalization of chemical bonding, structure, and different properties. Remarkably, the atomic radii as defined in this way correlate well with van der Waals radii derived from crystal structures. A rationalization for trends and exceptions in those correlations is provided.
authors.affiliation: Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York, 14853, USA. martinr@kth.se.
authors.forename: Martin
authors.identifier: http://orcid.org/0000-0001-7645-5923
authors.initials: M
authors.lastname: Rahm
authors.affiliation: Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York, 14853, USA. rh34@cornell.edu.
authors.forename: Roald
authors.initials: R
authors.lastname: Hoffmann
authors.affiliation: Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York, 14853, USA.
authors.forename: N W
authors.initials: NW
authors.lastname: Ashcroft
keywords: atomic size; density functional calculations; electronic structure; periodic table; van der Waals radii