Related papers: Interatomic interaction at the aluminum-fullerene …
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
In the present work we introduce a generalized lattice-gas model to study the multilayer adsorption of interacting polyatomics on heterogeneous surfaces. Using an approximation in the spirit of the well-known Brunauer--Emmet--Teller (BET)…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
A description of neutral and multiply charged fullerenes is proposed based on a stabilized jellium (structureless pseudopotential) approximation for the ionic background and the local density approximation for the sigma and pi valence…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
Understanding the electronic properties of dopants near an interface is a critical challenge for nano-scale devices. We have determined the effect of dielectric mismatch and quantum confinement on the ionization energy of individual…
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…
A classical electrostatic solution for polarisation charge on the interface of a dielectric cavity interacting with an internal point charge is presented. This solution comes from the Gauss electrostatic potential as a sum of two terms, the…
The optical excitations in $\rug$ 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 interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
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.…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in 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…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
The chemical potential and the work function of an aluminum film, which (1) is in vacuum and (2) is located on a dielectric substrate is calculated within the model of non-interacting electrons located in an asymmetric rectangular potential…