相关论文: On the elusive anti-bayerite structure

This paper developed a seed-mediated synthesis of $\alpha$-Al$_2$O$_3$ by the combustion method using halloysite nanocrystals as seeds and analyzed the dosimetric characteristics of these samples, including radioluminescence (RL),…

Molecular fragmentation leading to the formation of negatively and positively charged hydrogen ions in 7-keV OH$^+$ + Ar collisions is investigated experimentally. The most striking finding is that negative and positive hydrogen ions are…

Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…

The presence of H2D+ in dense cloud cores underlies ion-molecule reactions that strongly enhance the deuterium fractionation of many molecular species. We determine the H2D+ abundance in one starless core, Barnard 68, that has a…

In a recent Letter Scanlon and Watson reported their first principles results on hydrogen in Cu2O. Their main conclusions are: (1) an interstitial H in Cu2O prefers to occupy the tetrahedral site, which is coordinated with four Cu cations,…

The formation of ordered phases of dimethyl-disulfide on the Au(111) surface has been investigated by means of Low-Energy Electron Diffraction (LEED), X-ray Photoemission Spectroscopy (XPS), and state-of-the-art Density Functional Theory…

Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…

A purely ionic interpretation of the tilting mode instabilities in La$_{2-x}$A$ _x$CuO$_4$ (A=Sr,Ba) is shown to be not self-consistent: the dominant factor influencing the doping dependence of the interlayer mismatch is the large change in…

A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet (UV) activity of TiO2 and SrTiO3 in the 1970s, researchers…

Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…

The nuclear charge radius provides a fundamental probe of nuclear structure, yet experimental data remain rare in the actinide region. Using the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) with the PC-PK1…

We simulate clustering, phase separation and hexatic ordering in a monolayered suspension of active squirming disks subject to an attractive Lennard-Jones-like pairwise interaction potential, taking hydrodynamic interactions between the…

We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…

In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…

Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…

Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…

Cerium-based lanthanide high-entropy oxides (LN-HEOs) are promising candidates for solid-state electrolyte (mass transport) applications due to their ability to accommodate high concentrations of oxygen vacancies while retaining a…

A simple effective model of charge ordered insulators is studied. The tight binding Hamiltonian consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…

Based on hybrid density-functional calculations, we propose that ferromagnetism in the prototypical bixbyite sesquioxide In$_2$O$_3$ doped with Cr is due to Cr-oxygen vacancy complexes, while isolated Cr cannot support carrier-mediated…

Recently, the production of ultrahigh-density (~10^{19}cm^{-3}) spin-polarized deuterium (SPD) atoms was demonstrated, from the photodissociation of deuterium iodide, but the upper density limit was not determined. Here, we present studies…