Related papers: All-nitrogen cages and molecular crystals: Topolog…
Silver pentazolate, a high energy density compound containing cyclo-N5- anion, has recently been synthesized at ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not been determined. In this…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
Alkali atoms do not stably embed in liquid helium-4 because the interatomic attractive potential is unable to overcome the short-range Pauli repulsion of the s electrons and the surface tension cost of the surrounding bubble. Similarly,…
TThe stability of Ngn@B12N12 and Ngn@B16N16 systems is assessed through a density functional study and ab initio simulation. Although they are found to be thermodynamically unstable with respect to the dissociation of individual Ng atoms…
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…
The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…
By means of ab initio and tight-binding calculations it is shown that metastable nitrogen clusters N_8 (boats) can form quasi-one-dimensional ensembles in which the nearest clusters N_8 are bound to each other by covalent bonds. Those…
Carbon nanotubes tend to collapse when their diameters exceed a certain threshold, or when a sufficiently large external pressure is applied on their walls. Their radial stability of tubes has been studied in each of these cases, however a…
A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab initio evolutionary algorithm to predict stable compounds of…
The observed stability of nanobubbles contradicts the well-known result in classical nucleation theory, that the critical radius is both microscopic and thermodynamically unstable. Here nanoscopic stability is shown to be the combined…
When sheets of layered material like C, WS$_2$ or BN are restricted to finite sizes, they generally form single- and multi-walled hollow nanoparticles in order to avoid dangling bonds. Using continuum approaches to model elastic deformation…
In this work we perform computer simulations of the ice surface in order to elucidate the role of nitrogen in the crystal growth rates and crystal habits of snow in the atmosphere. In pure water vapor at temperatures typical of ice crystal…
We study the binding energy, intertube distance and electronic structure of bundles consisting of single walled carbon nanotubes of the same chirality. We model various nanotube structures (chiralities) and orientations with van der Waals…
Many chemical models of dense interstellar clouds predict that the majority of gas-phase elemental nitrogen should be present as N2, with an abundance approximately five orders of magnitude less than that of hydrogen. As a homonuclear…
Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
It has been recently shown that nanobubbles exhibit a remarkable and unexpected stability. The lifetime of nanobubbles, formed either within liquids or on hydrophobic surfaces, can exceed by more than 10 orders of magnitude the theoretical…
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…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…