Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 22, Issue 41, Pages 14625-14632Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201602949
Keywords
atomic size; density functional calculations; electronic structure; periodic table; van der Waals radii
Categories
Funding
- National Science Foundation [CHE-1305872]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1305872] Funding Source: National Science Foundation
Ask authors/readers for more resources
Atomic and cationic radii have been calculated for the first 96elements, together with selected anionic radii. The metric adopted is the average distance from the nucleus where the electron density falls to 0.001electrons 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
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available