Related papers: Crystal Structure of Gold Hydride
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
We report on the single crystal growth of Eu(Pd$_{1-x}$Au$_x$)$_2$Si$_2$, $0< x\leq 0.2$, from a levitating Eu-rich melt using the Czochralski method. Our structural analysis of the samples confirms the ThCr$_2$Si$_2$-type structure as well…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
Recently, the thorium hydride ThH9 possessing an H-rich clathrate structure has been experimentally synthesized to exhibit a superconducting transition temperature Tc of 146 K at 170-175 GPa, while the more H-rich clathrate thorium hydride…
Water hydrogen bonding is extremely versatile; approximately 20 ice structures and several types of clathrate hydrate structures have been identified. These crystalline water structures form at temperatures below room temperature and/or at…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…
Recently, the experimental discovery of high-$T_c$ superconductivity in compressed hydrides H$_3$S and LaH$_{10}$ at megabar pressures has triggered searches for various superconducting superhydrides. It was experimentally observed that…
Gold selenide (AuSe) is a multilayer compound yet to be thoroughly studied. The colloidal synthesis and characterization of gold selenide nanoparticles are described, emphasizing the effect of different gold-to-selenium precursor ratios and…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework hydrogen bonding. Like the inorganic perovskites, these…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…