相关论文: Beryllium-dihydrogen complexes on nanostructures
Designing metal hydrides for hydrogen storage remains a longstanding challenge due to the vast compositional space and complex structure-property relationships. Herein, for the first time, we present physically interpretable models for…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
The polarizabilities and hyperpolarizabilities of the Be$^+$ ion in the $2^2S$ state and the $2^2P$ state are determined. Calculations are performed using two independent methods: i) variationally determined wave functions using Hylleraas…
The global commitment to achieve net-zero has led to increasing investment towards the production and usage of green hydrogen (H2).However, the massive quantity needed to match future demand will require new storage facilities. Underground…
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become metals at pressures lower than those required to metallize…
The present research work is focused on the effect of activation procedure on the hydrogen absorption-desorption properties of new rare earth transition metal compound based on Sm(Co0.6Fe0.2Zr0.16B0.04)7.5 composition. Crystal structure and…
Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness.…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
Nanoparticles have become increasingly interesting for a wide range of applications, because in principle it is possible to tailor their properties by controlling size, shape and composition. One of these applications is heterogeneous…
The spectroscopy of free radicals and radical containing entrance-channel complexes embedded in superfluid helium nano-droplets is reviewed. The collection of dopants inside individual droplets in the beam represents a micro-canonical…
Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…
Helium nanodroplets doped with polar molecules are studied by electrostatic deflection. This broadly applicable method allows even polyatomic molecules to attain sub-Kelvin temperatures and nearly full orientation in the field. The…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
We report synthesis and properties of superconducting Bi$_2$PdPt, a new member of Bi-Pd based compounds known for their simultaneous existence of topological surfaces states and superconductivity. It crystallizes in a hexagonal structure…
The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
When investigating the mode of hydrogen activation by [Fe] hydrogenases, not only the chemical reactivity at the active site is of importance but also the large-scale conformational change between the so-called open and closed…
Using first-principles calculations, we investigate the adsorption of H2 molecules on a three-coordinated benzyl-decorated titanium complex suggested in a recent experiment [Hamaed et al., J. Am. Chem. Soc. 130, 6992 (2008)]. Unlike the…