Atomic and Ionic Radii of Elements 1–96

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 bohr³, 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.     

Mindless Chemistry.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

ChemInform Abstract: TaFn and TaCln Atomization Energies for n = 1—5

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Crystal Structures and Hydrogenation Properties of Palladium‐Rich Compounds with Elements from Groups 12—16.

Crystal structures based on powder XRD and hydrogenation properties of 24 Pd‐rich intermetallics are presented.     

ChemInform Abstract: Starlike Aluminum—Carbon Aromatic Species.

Born‐Oppenheimer molecular dynamics simulations and high‐level quantum chemical computations (B3LYP, MP2, CCSD(T)) reveal the starlike D_5h C₅Al₅^‐ global minimum with five planar tetracoordinate carbon atoms to be a promising candidate for detection by photoelectron detachment spectroscopy.     

ChemInform Abstract: Electronic Structure of Germanium Monohydrides GenH,n = 1—3

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Explaining Stability of Transition Metal Carbides — and Why TcC Does Not Exist.

The formation of transition metal (M) carbides M_xC_y and trends of their stability are systematically investigated using the USPEX code within the DFT.     

ChemInform Abstract: Stability of B12(CN)122‐: Implications for Lithium and Magnesium Ion Batteries.

DFT calculations are used to calculate the binding energies of the second electron of the closo‐borane B₁₂H₁₂^2‐ and B₁₂(CN)₁₂^2‐.     

ChemInform Abstract: Theoretical Study of C90 and C96 Fullerene Isomers.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Silicon—Bismuth and Germanium—Bismuth Clusters of High Stability.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Isoelectronic Analogues of PN: Remarkably Stable Multiply Charged Cations.

Ab initio calculations performed for PN and its 27 isoelectronic analogues indicate that the dication analogues, namely SO²⁺, NCl²⁺, PF²⁺ CAr²⁺, and SiNe²⁺ are experimentally observable species.     

ChemInform Abstract: Zirconium Transition Metal (Poly)antimonides — Synthesis,Characterization and Electrochemical Properties.

Zr₂MSb₃ (M: Cu, Pd) and Zr₃MSb₇ (M: Ni, Pd) are prepared by arc melting of the elements followed by annealing at 973 K in evacuated quartz tubes.     

ChemInform Abstract: On Squaring Triangles — Structural Motifs in Cu—In—Sb Compounds.

Two new compounds, Cu₇In_2.5Sb_0.5 (I) and Cu₂In_0.75Sb_0.25 (II) are prepared from the elements (silica ampules, 1173 K, 3 d, followed by annealing at 573—773 K for 220 d).     

ChemInform Abstract: Observation of All‐Metal Aromatic Molecules.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Potential Energy Surface of SCl3‐.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: The Smallest “Aurophilic Species”.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: The Structure and Energetic of AlAsn (n = 1—15) Clusters: A First‐Principles Study.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.