Related papers: Electronic Structure of Single- and Multiple-shell…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
The detection of fullerene molecules in a variety of astrophysical environments suggests that smaller dehydrogenated carbon molecules may also be present in these sources. One of these is planar C24 which has been shown to be more stable…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We report a methodical study of atoms in hard-wall confinement…
The ground state structure of few-electron concentric double quantum rings is investigated within the local spin density approximation. Signatures of inter-ring coupling in the addition energy spectrum are identified and discussed. We show…
Electron elastic-scattering phase shifts and cross sections along with the differential and total cross sections and polarization of low-frequency bremsstrahlung upon low-energy electron collision with endohedral fullerenes $A$@C$_{60}$ are…
In this paper, a core-shell enhanced single particle model for iron-phosphate battery cells is formulated, implemented, and verified. Starting from the description of the positive and negative electrodes charge and mass transport dynamics,…
The emergence of flat bands in twisted bilayer graphene leads to an enhancement of interaction effects, and thus to insulating and superconducting phases at low temperatures, even though the exact mechanism is still widely debated. The…
Variations in the band structures of C60-polymers are studied, when conjugation conditions and the electron number are changed. We use a semiempirical model with the Su-Schrieffer-Heeger type electron-phonon interactions. In the neutral…
In the framework of a simple physical model, we demonstrate the existence of a system of discrete short-lifetime quantum levels for electrons in the potential well of the self-consistent field of charged fullerenes and onion-like…
We study the electronic spectra of commensurate and incommensurate double-wall carbon nanotubes (DWNTs) of finite length. The coupling between nanotube shells is taken into account as an intershell electron tunneling. Selection rules for…
In a previous paper [Phys. Rev. D 97, 104044 (2018)] we pointed out some shortcomings of the standard approach to chameleon theories consisting in treating the small bodies used to test the weak equivalence principle (WEP) as test…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
The physical properties of bound-state charged massive scalar field configurations linearly coupled to a spherically symmetric charged reflecting shell are studied {\it analytically}. To that end, we solve the Klein-Gordon wave equation for…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
We study the electronic properties of twisted bilayers graphene in the tight-binding approximation. The interlayer hopping amplitude is modeled by a function, which depends not only on the distance between two carbon atoms, but also on the…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…