Related papers: Strong 3p -T1u Hybridization in Ar@C60
We study the electron-phonon coupling in the C60 fullerene within the first-principles GW approach, focusing on the lowest unoccupied t1u three-fold electronic state which is relevant for the superconducting transition in electron doped…
The probability that photoionization of the caged atom in an endohedral system is accompanied by excitation of the fullerene shell is shown to be close to unity in broad intervals of the photoelectron energies. The result is obtained by…
The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…
We have calculated photoionization cross-section of endohedral atoms A@CN. We took into account the polarizability of the fullerene electron shell CN that modifies the incoming photon beam and the one-electron wave functions of the caged…
The recent detection of fullerene (C$_{60}$) in space and the positive assignment of five diffuse interstellar bands to C$_{60}^+$ reinforce the notion that fullerene-related compounds can be efficiently formed in circumstellar envelopes…
Blends of polymer and C$_{60}$-derived molecules are in the spotlight in recent years for application in organic photovoltaics, forming what is known as bulk-heterojunction active layers. The character of the heterojunction is determinant,…
We discuss the complicated resonance structure of the endohedral atom photoionization cross section. Very strong enhancement and interference patterns in the photoionization cross-section of the valent and subvalent subshells of noble gas…
Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study of an open shell atom in a fullerene…
Powerful hybridization of the Cd 4$d$ state with the $d$-angular momentum state of C$_{60}$ $\pi$ symmetry is found in the local density approximation (LDA) structure of Cd@C$_{60}$ ground state. The photoionization of the resulting…
In the analysis of the heavy electron systems, theoretical models with c-f hybridization gap are often used. We point out that such a gap does not exist and the simple picture with the hybridization gap is misleading in the metallic…
Correctness of the model representing the fullerene shell C60 as a conducting sphere has been analyzed. The static and dynamical polarizabilities of the molecule C60 have been calculated on the basis of experimental data on the…
The nature of the bonding in Li$_3$AlH$_6$ has been re-examined with additional analyses using density-functional calculations. From partial density of states, charge density distribution, charge transfer, electron localization function,…
We concentrate here on photon absorption as well as electron and positron scattering upon endohedrals that consist of a fullerenes shell and an inner atom A. The aim is to understand the effect of fullerene electron shell in formation of…
In this Letter, we investigate the time delay of photoelectrons by fullerenes shell in endohedrals. We present general formulas in the frame of the random phase approximation with exchange (RPAE) applied to endohedrals A@CN that consist of…
MCSCF calculations are performed in order to determine the exchange coupling between the 2p electrons of the N atom and the LUMOs of the fullerene cage in the case of mono- and tri-anions of N@C60. The exchange coupling resulted by our…
Endohedral metallofullerenes have been extensively studied, since the first experimental observation of La@C60 in a laser-vaporized supersonic beam in 1985. However, all of these studies have been carried out on metallofullerenes larger…
Two-dimensional (2D) ferroelectric (FE) materials offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, alpha-In2Se3 has attracted much attention due to the…
C60 and C60 based molecules are efficient acceptor and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initiomethods, those of solid C60, specifically its optical…
Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…