Functionalized boranes for hydrogen storage

Using density functional theory, the generalized gradient approximation for the exchange‐correlation potential and Møller–Plesset perturbation theory we study the hydrogen uptake of Li‐ and Mg‐doped boranes. Specifically, we calculate the structures and binding energies of hydrogen molecules sequentially attached to LiB₆H₇, LiB₁₂H₁₃, Li₂B₆H₆, Li₂B₁₂H_12, MgB₆H₆, and MgB₁₂H₁₂. Up to three H₂ molecules can be bound quasi‐molecularly to each of the metal cations with binding energies per H₂ molecule ranging between 0.07 eV and 0.27 eV. The corresponding gravimetric densities lie in the range of 3.49 to 12 wt %, not counting the H atoms bound chemically to the B atoms.     

Bond length and bond multiplicity: sigma-bond prevents short pi-bonds

Analysis of model compounds such as Fe2(CO)6, C2 and HBBH shows that pi-bonds left to themselves are shorter than sigma-bonds; in many ways sigma-bonds prevent pi-bonds from adopting their optimal shorter distances.     

Double-Exchange Magnetic Interactions in High-Temperature Ferromagnetic Iron Chalcogenide Monolayers

Smythite ( ) is an iron-based chalcogenide with a lamellar structure, different from the compositionally identical mineral greigite. Owing to their natural abundance, such transition metal chalcogenides are promising materials for low-cost spintronic-based devices. Herein, we discuss the charge transfer processes and complex magnetic ordering in a two-dimensional (2D) smythite lattice. We find that redox couple and complex magnetic ordering are governing factors in the charge transfer processes. A very strong ferromagnetic in-lattice coupling is also observed, which is attributed to the presence of three Fe-centres. To describe the magnetic behaviour molecular and periodic approaches have been considered. We found a substantial increase in Curie temperature with applied mechanical stress due to opening of the double exchange interaction angle. We also observe an in-plane Jahn−Teller distortion, which is further confirmed by the spin−orbit counter plot. Our study thus provides an insight into the double exchange mechanism favoured by the redox couple and results in a strong ferromagnetic ordering.     

Does a randall-sundrum scenario create the illusion of a torsion-free universe?

We consider spacetime with torsion in a Randall-Sundrum scenario where torsion, identified with the rank-2 Kalb-Ramond field, exists in the bulk together with gravity. While the interactions of both graviton and torsion in the bulk are controlled by the Planck mass, an additional exponential suppression comes for the torsion zero-mode on the visible brane. This may serve as a natural explanation of why the effect of torsion is so much weaker than that of curvature on the brane. The massive torsion modes, on the other hand, are correlated with the corresponding gravitonic modes and may be detectable in TeV-scale experiments.     

Associated single photons and doubly-charged scalars at linear <Emphasis Type="Italic">e</Emphasis><Superscript>−</Superscript><Emphasis Type="Italic">e</Emphasis><Superscript>−</Superscript> colliders

Doubly-charged scalars, predicted in many models having exotic Higgs rep-resentations, can in general have lepton-number violating (LFV) couplings. We show that by using an associated monoenergetic final state photon seen at a future linear e ⁻ e ⁻ collider, we can have a clear and distinct signature for a doubly-charged resonance. The strength of the ΔL = 2 coupling can also be probed quite effectively as a function of the recoil mass of the doubly-charged scalar.