相关论文: Towards electron encapsulation. Polynitrile approa…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localized on the water and mixing of electronic and nuclear degrees…
The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…
It is shown theoretically that the confinement of an electron at a repulsive potential can exist in nanostructures subjected to a strong high-frequency electromagnetic field. As a result of the confinement, the metastable bound electron…
The present paper explores possible features of electron elastic scattering off endohedral fullerenes $A$@C$_{60}$. It focuses on how dynamical polarization of the encapsulated atom $A$ by an incident electron might alter scattering off…
Supercapacitors are energy storage devices able to deliver electricity with a high power. They consist of porous carbon electrodes in a concentrated electrolyte. Charged is stored by the adsorption of ions at the electrode surface.…
We present an entanglement concentration protocol for electrons based on their spins and their charges. The combination of an electronic polarizing beam splitter and a charge detector functions as a parity check device for two electrons,…
We propose an optimal entanglement concentration protocol (ECP) for nonlocal N-electron systems in a partially entangled pure state, resorting to charge detection and the projection measurement on an additional electron. For each nonlocal…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We study the self-trapping of quasiparticles (electrons, holes, excitons, etc) in a molecular chain with the structure of a ring, taking into account the electron-phonon interaction and the radial and tangential deformations of the chain. A…
Methods for creating endofullerenes have been steadily improving since their discovery, allowing for new types of endofullerenes to be created in larger numbers. When a molecule is trapped in a fullerene, the fullerene creates a harmonic…
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-representable two-electron densities can be expanded, using positive coefficients. The inverse problem of finding a representative wavefunction,…
Supercapacitors are electric devices able to deliver a large power, enabling their use e.g. for the recovery of breaking energy in cars. This is achieved by using two carbon electrodes and an electrolyte solution or a pure ionic liquid…
We investigate dielectric saturation and increment in polar liquids under external fields. We couple a previously introduced dipolar solvent model to a uniform electric field and derive the electrostatic kernel of interacting dipoles. This…
Recent experimental advances highlight electron charge qubits floating above solid neon as an emerging promising platform for quantum computing, but the physical origin of single-electron lateral trapping is still not fully understood.…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
Conventional lithium-ion batteries, and many next-generation technologies, rely on organic electrolytes with multiple solvents to achieve the desired physicochemical and interfacial properties. The complex interplay between these properties…