相关论文: High-energy nitrogen rings stabilized by superatom…
It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…
Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
The interaction between metal atoms and nucleobases has been a topic of high interest due to the wide scientific and technological implications. Combining density functional theory simulations with a literature overview, we achieved an…
The relative stability of the vortex, onion and ferromagnetic phases in nanorings is examined as a function of the ring geometry. Total energy calculations are carried out analytically, based on simple models for each configuration. Results…
Amorphous solid-state electrolytes (SSEs) hold great promise for advancing the application of all-solid-state batteries (ASSBs), owing to their favorable ionic conductivity, structural tunability, and promising electrochemical performance.…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Niobium provides the basis for all superconducting radio frequency (SRF) cavities in use, however, hydrogen is readily absorbed by niobium during cavity fabrication and subsequent niobium hydride precipitation when cooled to cryogenic…
Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
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…
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.…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
We report on the structural properties of mixed aggregates made from rare-earth inorganic nanoparticles (radius 20 Angstroms) and polyelectrolyte-neutral block copolymers in aqueous solutions. Using scattering experiments and Monte Carlo…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…
Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…