Related papers: Interactions between the Molecules of Different Fu…
Single crystals of C$_{60}$ saturated with molecular hydrogen and nitrogen were studied using the spectral-luminescent method of registration in the quantum counting mode at a low temperature of 20 K. Previously, it was found that the…
We have calculated partial contributions of different endohedral and atomic subshells to the total dipole sum rule in the frame of the random phase approximation with exchange (RPAE) and found that they are essentially different from the…
The C_{60} molecule exhibits a remarkable stability and inertness that leads to its survival in ancient carbonaceous rocks initially subject to the high temperatures requisite for its formation. Elementary particles having very high…
Monolayer fullerene (C$_{60}$) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature article, we review the physical and chemical properties of…
Alkaline-earth-like transition-metal atoms such as Zn and Cd are promising candidates for precision measurements and quantum many-body physics experiments. Here, we theoretically investigate the properties of diatomic molecules containing…
We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low energy excitations of the carbon fullerenes C_20, C_24, C_50, C_60, C_70, and C_80 with experiment. Properties are calculated via the…
The optical properties of C$_{60}$ single crystals, intercalated with nitrogen molecules, were investigated by the spectral-luminescence method in the temperature range 20 - 230 K. The saturation was carried out under the pressure of 30…
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by not just benchmarking interaction…
The long-range part of the interatomic interactions plays a substantial role in the collisional dynamics of ultracold gases. Here, we report on the calculation of the isotropic and anisotropic $C_6$ coefficients characterizing the van der…
At nanometer separation, the dominant interaction between an atom and a material surface is the fluctuation-induced Casimir-Polder potential. We demonstrate that slow atoms crossing a silicon nitride transmission nanograting are a…
Photoelectron spectroscopy earlier probed oscillations in C60 valence emissions, producing series of minima whose energy separation depends on the molecular cavity. We show here that the quantum phase at these cavity minima exhibits…
We consider the frequency dependent Coulomb interaction between electrons in a molecular metal in the limit in which the conduction bandwidth is much less than the plasma frequency, which in turn is much less than intramolecular excitation…
All carbon materials, e.g., amorphous carbon (a-C) coatings and C60 fullerene thin films, play an important role in short-wavelength free-electron laser (FEL) research motivated by FEL optics development and prospective nanotechnology…
Complex molecules are intriguing objects at the interface between quantum and classical phenomena. Compared to the electrons, neutrons, or atoms studied in earlier matter-wave experiments, they feature a much more complicated internal…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
In this paper, we investigate some of the classical restricted three body problems at the nanoscale, such as the circular planar restricted problem for three C60 fullerenes, and a carbon atom and two C60 fullerenes. We model the van der…
Metal-fullerene compounds are characterized by significant electron transfer to the fullerene cage, giving rise to an electric dipole moment. We use the method of electrostatic beam deflection to verify whether such reactions take place…
We report classical and tight-binding molecular dynamics simulations of the C$_{60}$ fullerene and cubane molecular crystal in order to investigate intermolecular dynamics and polymerization processes. Our results show that, for 200 K and…
The matrix elements of the deformation potential of C$_{70}$ are calculated by means of a simple, yet accurate solution of the electron-phonon coupling problem in fullerenes, based on a parametrization of the ground state electronic density…
Molecular junctions are a versatile test bed for investigating thermoelectricity on the nanoscale1-10 and contribute to the design of new cost-effective environmentally-friendly organic thermoelectric materials11. It has been suggested that…