ChemInform Abstract: Metal—Metal Bonding and Metallic Behavior in Some ABO2 Delafossites.

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: Tuning of Metal—Metal Bonding by Counterion Size in Hypothetical AeTiO2 Compounds.

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: [TM13@Bi20]‐ Clusters in Three‐Shell Icosahedral Matryoshka Structure: Being as Superatoms.

Using the DFT method the 33‐atom intermetalloid [M₁₃@Bi₂₀]^‐ clusters (M: 3d, 4d transition metals) which are composed of Bi₂₀ pentagonal dodecahedra surrounded by M₁₂ icosahedra with a single M atom at the center are systematically examined to explore the possibility of the clusters being superatoms.     

ChemInform Abstract: The Extended Stability Range of Phosphorus Allotropes.

A complete stability range of known and new crystalline allotropes of phosphorus including recently discovered tubular modifications and not‐yet‐known crystal structures of [P₁₂] nanorods, and not‐yet‐isolated [P₁₄] nanorods is given using quantum chemical DFT calculations.     

ChemInform Abstract: Ab initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability.

Structural, elastic, and electronic properties of UO₃ polymorphs, as well as their relative thermodynamic stability are investigated by ab initio DFT calculations.     

ChemInform Abstract: Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds.

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: First‐Principles Screening of Complex Transition Metal Hydrides for High Temperature Applications.

Semi‐automated thermodynamic and phase diagram calculations based on DFT and grand canonical linear programming (GCLP) methods are used to screen 102 ternary and quaternary complex transition metal hydrides (CTMHs) and 26 ternary saline hydrides in a library of over 260 metals, intermetallics, binary, and higher hydrides to identify materials that release H₂ at higher temperatures than the associated binary hydrides and at elevated temperatures (T < 1000 K, 1 bar H₂ overpressure).     

Ternary Rare Earth and Actinoid Transition Metal Carbides Viewed as Carbometalates.

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: 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: Site Preference,Magnetism and Lattice Vibrations of Intermetallics Lu2Fe17‐xTx (T: Cr,Mn, Ru).

An atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu₂Fe_17‐xM_x (M: Cr, Mn, Ru) is presented.     

ChemInform Abstract: Pressure‐Induced Phase Transition of SnH4: A New Layered Structure.

A new phase of SnH₄ with C2/m symmetry is predicted by first‐principle calculations using the Vienne ab initio simulation package (VSAP code) at pressures <400 GPa.     

ChemInform Abstract: Endohedral and Exohedral Metalloborospherenes: M@B40 (M: Ca,Sr) and M&B40 (M: Be,Mg).

A DFT study on the viability of the metalloborospherenes: endohedral M@B₄₀ (M: Ca, Sr) and exohedral M&B₄₀ (M: Be, Mg) is presented.     

ChemInform Abstract: Theoretical and Experimental Investigations on the Protonation of Substituted closo-Hexaborates — [B6H5HfacF]- and [B6H5HfacCH3]-.

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: Smallest Deltahedra Silicon Dicarbide: C2Si32‐.

A total of 20 singlet and 36 triplet C₂Si₃^2‐ isomers are obtained by quantum chemical calculations at the B3LYP/aug‐cc‐pVTZ level.     

ChemInform Abstract: Magnetooptical Properties of Transition Metal Compounds XPt3 (X: V,Cr, Mn,Fe, Co) and X3Pt (X: Fe,Co)

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: On the Crystal Energy and Structure of A2TinO2n+1 (A: Li,Na, K) Titanates by DFT Calculations and Neutron Diffraction.

The formation energies of the title alkali layered titanates (n = 3, 4, 6) are determined by DFT calculations for different monoclinic structure configurations.