Related papers: Interactions between the Molecules of Different Fu…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
The manipulation of single magnetic molecules may enable new strategies for high-density information storage and quantum-state control. However, progress in these areas depends on developing techniques for addressing individual molecules…
In this Letter, we investigate the variation of endohedral A@CN potential due to addition at the center of it a positive charge, for example, in the process of atom A photoionization. Using a reasonable model to describe the fullerenes…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The…
We study C70 fullerene matter waves in a Talbot-Lau interferometer as a function of their temperature. While the ideal fringe visibility is observed at moderate molecular temperatures, we find a gradual degradation of the interference…
The optical excitations in C$_{60}$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
By inferring the dynamic permittivity of different material media from the observations and calculating dynamic electric dipole polarizabilties of the Li through Cs alkali atoms, precise values of $C_3$ coefficients were estimated in Phys.…
On the basis of the correlative method of the unsymmetrized self-consistent field that yields the account of the strong anharmonicity of the lattice vibrations, it has been calculated the temperature dependence of saturated vapor pressure…
The van der Waals coefficients, from C_11 through to C_16 resulting from 2nd, 3rd and 4th order perturbation theory are estimated for the alkali (Li, Na, K and Rb) atoms. The dispersion coefficients are also computed for all possible…
Recent experiments have shown that fullerene and fluorofullerene molecules can produce interference patterns. These molecules have both rotational and vibrational degrees of freedom. This leads one to ask whether these internal motions can…
We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
Optical properties of fullerite C$_{60}$ single crystals saturated with hydrogen and nitrogen molecules were studied in the temperature range from 20 K to 230 K using the spectral-luminescent method. Saturation was carried out under a…
We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We have used both the experimental geometry and the one…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
The excited short-lived volume-localized electron quantum levels (VLELs) existent due to Coulomb potential well inside positive ion are analytically investigated in the paper using a simplified spherical fullerene model. Hence, those…
We demonstrate that structures made of light can be used to coherently control the motion of complex molecules. In particular, we show diffraction of the fullerenes C60 and C70 at a thin grating based on a standing light wave. We prove…
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the…