相关论文: Crystal Structure of Gold Hydride

Aiming at fabrication of hybrid plasmonic-photonic crystals, gel-immobilized colloidal crystals made of a polystyrene colloidal suspension and an N-(Hydroxy methyl)acrylamid-based gel were immersed into an aqueous dispersion of gold…

We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…

High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find…

We consider a model of a reconstructed crystal surface, first considered by Villain and Vilfan (Europhys. Lett. 12, p. 523 (1990) and Surf. Sci. 257, p. 368 (1991)) for the gold (110) surface, in which roughening occurs via the formation of…

The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…

Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…

The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…

The pressure evolution of the local structure of Fe2O3 hematite has been determined for the first time by extended x-ray absorption fine structure up to 79 GPa. The comparison to the different high-pressure forms proposed in the literature…

We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…

Various mechanisms have been proposed for hydrogen embrittlement, but the causation of hydrogen-induced material degradation has remained unclear. This work shows hydrogen embrittlement due to phase instability (decomposition). In-situ…

Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…

Metal crystals with tetrahedral packing are known as Frank-Kasper phases with large unit cells with the number of atoms from hundreds to thousands. The main factors of the formation and stability of these phases are the atomic size ratio…

Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…

A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…

In this work, we report on the atom probe tomography analysis of two metallic hydrides formed by pressurized charging using an ex situ hydrogen charging cell, in the pressure range of 200-500 kPa (2-5 bar). Specifically we report on the…

The structural and electronic properties of gold decorated Si(335) surface are studied by means of density-functional calculations. The resulting structural model indicates that the Au atoms substitute some of the Si atoms in the middle of…

Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…

The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…

Ruthenates comprise an interesting class of materials with a wide range of extremely exciting properties, and thus the discovery of new stable ruthenates remains an active area of investigation. We report the crystal growth and…