Related papers: Spectroscopic, Structural, and Theoretical Studies…
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…
It has been shown that rotational lines observed in the Horsehead nebula PDR are probably not caused by l-C3H+, as was originally suggested. In the search for viable alternative candidate carriers, quartic force fields are employed here to…
The quadrupole coupling constant $C_{\text{Q}}$ and the asymmetry parameter $\eta$ of the aluminium nuclei in two polymorphs of the complex aluminium hydride CsAlH4 are determined from both $^{27}$Al MAS NMR spectra and $^{27}$Al NMR…
We present high-resolution ($\sim$1000 AU) 3 mm observations with the NOrthern Extended Millimeter Array toward the DR21 South Filament, aiming to reveal its internal fragmentation and search for deeply embedded star-forming activities.…
Indenofluorenes are non-benzenoid conjugated hydrocarbons that have received great interest owing to their unusual electronic structure and potential applications in non-linear optics and photovoltaics. Here, we report the generation of…
Hydrogenated Amorphous Silicon (a-Si:H) is a material well known for its intrinsic radiation hardness and is primarily utilized in solar cells as well as for particle detection and dosimetry. Planar p-i-n diode detectors are fabricated…
Density Functional Theory (DFT) calculations show a weak interaction between hydrogen and helium in iron, in contrast to previous reports of a strong trapping of hydrogen at helium. The strong preference of He and H to occupy regions with…
Anionic ordering is a promising route to engineer physical properties in functional heteroanionic materials. A central challenge in the study of anion-ordered compounds lies in developing robust synthetic strategies to control anion…
We present a theoretical investigation of the hydrated hydroxide anion clusters OH(H$_{2}$O)$_{n}^{-}$ and of the collisional complexes H-OH(H$_{2}$O)$_{n}^{-}$ and Rb-OH(H$_{2}$O)$_{n}^{-}$ (with n$=1-4$). The MP2 and CCSD(T) methods are…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
Ion energy distributions have been determined at the rf-bias electrode in an inductively-coupled acetylene-argon plasma for various substrate bias voltages and frequencies under conditions suitable for film deposition. These are compared…
Transition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. However, their performance can be limited by sulfur poisoning.…
The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimizations, electronic structures, and non-linear optical (NLO)…
Topological semimetals with several types of three-dimensional (3D) fermion of electrons, such as Dirac fermions, Weyl fermions, Dirac nodal lines and triply degenerate nodal points have been theoretically predicted and then experimentally…
In 5d transition metal oxides such as the iridates, novel properties arise from the interplay of electron correlations and spin-orbit interactions. We investigate the electronic structure of the pyrochlore iridates, (such as…
First-principles DFT calculations on the hydrides Ca2NiH6, Sr2NiH6, and Ba2NiH6 reveal key thermodynamic properties. These compounds exhibit increasing entropy and heat capacity with temperature, and are thermodynamically stable at elevated…
Spin-orbit coupling of as large as a half eV for electrons in 5$d$ orbitals often gives rise to the formation of spin-orbital entangled objects, characterized by the effective total angular momentum $J_{eff}$. Of particular interest are the…
In this work, we develop the basic formalism to study trions in semiconductor layered materials using the Faddeev equations in momentum space for three different particles lying in two dimensions. We solve the trion Faddeev coupled integral…