Related papers: High-energy nitrogen rings stabilized by superatom…
The entropy stabilized oxide Mg$_{0.2}$Co$_{0.2}$Ni$_{0.2}$Cu$_{0.2}$Zn$_{0.2}$O exhibits antiferromagnetic order and magnetic excitations, as revealed by recent neutron scattering experiments. This observation raises the question of the…
Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions…
Hydrogen is a promising clean energy carrier, yet effective and reversible storage remains challenging. AB3-type intermetallic alloys are promising for solid-state hydrogen storage due to intermediate thermodynamic stability and rapid…
A superhalogen $\rm{F@C_{20}(CN)_{20}}$ and a corresponding Br{\o}nsted superacid were designed and investigated on DFT and DLPNO-CCSD(T) levels of theory. Calculated compounds have outstanding electron affinity and deprotonation energy,…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…
Innershell ionization of a $1s$ electron by either photons or electrons is important for X-ray photoionized objects such as active galactic nuclei and electron-ionized sources such as supernova remnants. Modeling and interpreting…
The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters…
Antiferroelectrics are promising materials for high energy density capacitors and the search for environmentally-friendly and efficient systems is actively pursued. An elegant strategy to create and design new (anti)ferroic system relies on…
At low temperature, information can be stored in the orientation of the localized magnetic moment of an adatom. However, scattering of electrons and phonons with the nanomagnet leads its state to have incoherent classical dynamics and might…
Solid-state spin defects, such as color centers in diamond, are among the most promising candidates for scalable and integrated quantum technologies. In particular, the good optical properties of silicon-vacancy centers in diamond combined…
Alkali superoxides differ from conventional transition metal magnets, exhibit magnetism from partially occupied oxygen molecular $\pi^*$-orbitals. Among them, CsO$_2$ stands out for its potential to exhibit novel quantum collective…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
We report on the occurrence of knotted metallic band structures as stable topological phases in non-Hermitian (NH) systems. These knotted NH metals are characterized by open Fermi surfaces, known in mathematics as Seifert surfaces, that are…
The complex metal oxides Ni2InSbO6 (NISO) and Ni2ScSbO6 (NSSO) have been prepared in form of polycrystalline powders by a solid state reaction route. The crystal structure and magnetic properties of the compounds were investigated using a…
Electronic states and the Aharonov-Bohm effect in ZnO quantum dot-ring nanostructures containing few interacting electrons reveal several unique features. We have shown here that in contrast to the dot-rings made of conventional…
Non-radial oscillation modes of a neutron star possess valuable information about its internal structure and nuclear physics. Starting from the quadrupolar order, such modes under general relativity are known as quasi-normal modes since…
Geometry, electronic structure, and magnetic properties of methylthiolate-stabilized Au$_{25}$L$_{18}$ and MnAu$_{24}$L$_{18}$ (L = SCH$_3$) clusters adsorbed on noble-metal (111) surfaces have been investigated by using spin-polarized…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…