Related papers: Organic Superalkalis with Closed-Shell Structure a…

Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…

Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…

A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…

We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-Si$_4$Al$_2$) as an anode material for alkali metal ion batteries (AMIBs). First, we studied the thermodynamic stability of ABC-Si$_4$Al$_2$ using…

The precise energy level alignment between a metal electrode and an organic semiconductor is required to reduce contact resistance and enhance the efficiency of organic-semiconductor-based devices. One of the ways is to include interlayers…

In order to find out capable chemical evolution step from astronomically created organic in interstellar space to biological organic on the earth, infrared spectrum of nitrogen substituted carbon pentagon-hexagon coupled polycyclic aromatic…

The species with lower ionization energy than alkali atoms are referred to as superalkalis. Typical superalkalis include a central electronegative core with excess metal ligands. We propose a new series of non-metallic NnH3n+1+ superalkali…

Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the…

Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…

Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…

We report Keck/ESI and VLT/UVES observations of three super-damped Lyman-alpha quasar absorbers with H I column densities log N(HI) >= 21.7 at redshifts z=2-2.5. All three absorbers show similar metallicities (-1.3 to -1.5 dex), and dust…

The electronic structure of C_(4N+2) carbon rings exhibits competing many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls instability at large sizes. This leads to possible ground state structures with aromatic,…

We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…

Hydrogen is the simplest bipolar element and its valence state can be controlled from +1 to -1. We synthesized the 1111-type CaFeAsH and LnFeAsO1-xHx (Ln = lanthanide) with the ZrCuSiAs type structure by a high-pressure synthesis method.…

Organic-inorganic hybrids may offer material properties not available from their inorganic components. However, they are typically less stable and disordered. Long-term stability study of the hybrid materials, over the anticipated lifespan…

The discovery of group IV and V elemental Xene's which exhibit topologically non-trivial characters natively in their honeycomb lattice structure (HLS) has led to extensive efforts in realising analogous behaviour in group VI elemental…

The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…

Very recently, the new 6K superconductor (SC) LiFeP, the first arsenic-free analogue of the family of the so-called "111" FeAs SCs, was discovered. Here, based on first-principle FLAPW-GGA calculations, the band structure, density of…

The electronic and energy properties of beta-Si3N4 (a), Si{6-x}AlxOxN{8-x} (b) and the hypothetical ordered solid solutions Si{6-x}MgxO{2x}N{8-2x} (c), Si{6-x}MgxOxN{8-2x}Sx (d), Si{6-x}MgxOxN{8-x} (e), Si{6-x}Mg{x/2}Al{x/2}OxN{8-x} (f) are…

Fluorobenzene, or 1,4-difluorobenzene or hexafluorobenzene + alkane mixtures and hexafluorobenzene + benzene, or + toluene, or + 1,4-dimethylbenzene systems have been studied using thermodynamic properties from the literature and through…