相关论文: Double Layer-Interlocked Crystals of Nitrogen-Rich…
How to stabilize nitrogen-rich high-energy-density molecules under conventional conditions is particularly important for the energy storage and conversion of such systems and has attracted extensive attention. In this work, our theoretical…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N$_{4}$-- N$_{120}$ fullerene-like nitrogen cages. The stability of the cages was…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a…
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…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Many layered materials can be cleaved down to individual atomic planes, similar to graphene, but only a small minority of them are stable under ambient conditions. The rest reacts and decomposes in air, which has severely hindered their…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
The stability of two-component clusters consisting of light (Na or K) and heavy (Rb or Cs) alkali atoms formed on helium nanodroplets is studied by femtosecond laser ionization in combination with mass spectrometry. Characteristic stability…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…
LP-N and HLP-N are promising high-energy-density materials. However, these materials synthesized under high pressure cannot be maintained stable at ambient conditions. The mechanism behind their instability remains unclear. Our research,…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
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…
Through a series of Raman spectroscopy studies, we investigate the behaviour of hydrogen-helium and hydrogen-nitrogen mixtures at high pressure across wide ranging concentrations. We find that there is no evidence of chemical association,…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…