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V-based XVH$_3$ (X = Li,K) hydrides perovskites are investigated for their hydrogen storage capacity using the WIEN2K code. To verify the stability of these hydrides, first-principles investigations are employed to examine their structural,…
The terms of topological and quantum stabilities of low-dimensional crystalline carbon lattices with multiple non-equivalent sublattices are coined using theoretical analysis, multilevel simulations, and available experimental structural…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
We report on first-principles total-energy and phonon calculations that clarify structural stability and electronic properties of freestanding bilayer silicene. By extensive structural exploration, we reach all the stable structures…
The storage mechanism and diffusion kinetics of Na$_{3}$V$_{2-x}$Ni$_{x}$(PO$_{4}$)$_{2}$F$_{3}$/C ($x=$ 0--0.07) cathodes are investigated through electrochemical impedance spectroscopy (EIS), galvanostatic intermittent titration technique…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
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…
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin…
Efforts toward stabilization of the Si$_{20}$ fullerene through different schemes have failed despite several theoretical predictions. However, recently Tillmann {\it et. al.} succeeded to stabilize the Si$_{20}$ fullerene through exohedral…
Using molecular dynamics, we study the nucleation and stability of bulk nanobubble clusters. We study the formation, growth, and final size of bulk nanobubbles. We find that, as long as the bubble-bubble interspacing is small enough, bulk…
Stability of recently predicted cage-like carbon cluster C$_8$ (prismane) against its transformations to structures lying at lower energies is studied theoretically. The smallest energy barrier inhibiting prismane transformation is shown to…
The stability of an abelian (Nielsen-Olesen) vortex embedded in the electroweak theory against W production is investigated in a gauge defined by the condition of a single-component Higgs field. The model is characterized by the parameters…
Surface tension of small grains and droplets makes them stable only at a much lower temperature than in bulk. This makes spontaneous nucleation unfavorable in many cases. Kinetic approaches are delicate in that one can easily generate…
Cathodoluminescence VUV spectra of free pure nitrogen clusters produced by condensation of gas mixtures in supersonic jets expanding into vacuum were studied. The clusters were of icosahedral structure, as evidenced by our electron…
We discuss vacuum stability in Froggatt-Nielsen (FN) models. One concern in FN models is that for large flavon VEVs the running of the quartic Higgs coupling is enhanced what might lead to a more severe instability compared to the Standard…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
Using a systematic search algorithm we identify several types of point defects in the boron fullerene with 80 atoms. All these point defect leave the cage structure intact. In addition the cage structure is also very stable with respect to…
Despite recent successes in the synthesis of boron nanotubes (BNTs), the atomic arrangement of their walls has not yet been determined and many questions about their basic properties do remain. Here, we unveil the dynamical stability of…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…