相关论文: Can Organic Ions Dissolve Fullerenes?
Major advances in state-of-the-art theoretical methods coupled with advances in computational architectures have opened the doorway to large-scale computations on elements across the periodic table, allowing the inclusion of fully…
The article presents results of experimental investigations of the water softener in a laboratory installation of uninterruptible countercurrent ion exchange filter, which has a movable layer of ion exchange material. The installation…
Fullerenes are a particularly stable class of carbon molecules in the shape of a hollow sphere or ellipsoid that might be formed in the outflows of carbon stars. Once injected into the interstellar medium (ISM), these stable species survive…
Electrical double layers play a key role in a variety of electrochemical systems. The mean free path of secondary electrons in aqueous solutions is on the order of a nanometer, making them suitable for probing of ultrathin electrical double…
Considering C$_{60}$ as a model system for describing field emission from the extremity of a carbon nanotip, we explore electron emission from this fullerene excited by an intense, near-infrared, few-cycle laser pulse…
By combining classical molecular dynamics simulations and density functional theory total energy calculations, we study the possibility of doping graphene with B/N atoms using low-energy ion irradiation. Our simulations show that the…
The multipole expansion has found limited applicability for optical dielectric resonators in inhomogeneous environment, such as on the surface of substrates. Here, we generalize the method of images to multipole analysis for light…
Lithium chloride water solution is a good option for solar neutrino detection. The $\nu_e$ charged-current (CC) interaction cross-section on $\rm{{}^{7}Li}$ is evaluated with new B(GT) experimental measurements. The total CC interaction…
Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy…
Photoionization calculations of the endofullerene molecule Cl@$C_{60}$ with an open-shell chlorine atom are performed in the time-dependent local density approximation (TDLDA) based on a spherical jellium model. Cross sections for…
Nonsequential two-photon ionization of inner-shell $np$ subshell of neutral atoms by circularly polarized light is investigated. Detection of subsequent fluorescence as a signature of the process is proposed and the dependence of…
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory…
We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent…
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
In this work, we present a theoretical study of the photoionization for atomic hydrogen confined in onion fullerene compared with the bare H atom and the single fullerene case. We obtained the expected confinement resonances for the…
The spatial distributions of electric charges forming the C60 shell have been analyzed with the Poisson equation. It has been shown that the modification of formulas for the rectangular-potential-well as a model potential of the C60 shell…
We present the main features of the electronic structure of the heavy atoms that is best of all seen in photoionization. We acknowledge how important was and still is investigation of the interaction between low- and high frequency lasers…
A semi-classical model describing the charge transfer collisions of $C_{60}$ fullerene with different slow ions has been developed to explain available experimental data. This data reveals multiple Breit-Wigner like peaks in the cross…
The compositional and structural flexibility of functionalised two-dimensional metal carbonitrides or MXenes has been exploited through a combinatorial search for new materials that can act as catalysts for photo-assisted water splitting by…