Related papers: Curvature effect on the interaction between folded…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
The adsorption of Ag$_3$ and Ag$_4$ clusters on the $\alpha$-Al$_2$O$_3$(0001) surface is explored with density functional theory. Within each adsorbed cluster, two different cluster-surface interactions are present. We find that silver…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…
The curvature effect on the electronic states of a deformed cylindrical conducting surface of variable diameter is theoretically investigated. The quantum confinement of electrons normal to the curved surface results in an effective…
In this paper we present a theoretical analysis of the effect of anomalies of the Fermi surface (FS) curvature on oscillations in the electron density of states (DOS) in strong magnetic fields. It is shown that the oscillations could be…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
We develop a lattice gas model for the drying of droplets of a nanoparticle suspension on a planar surface, using dynamical density functional theory (DDFT) to describe the time evolution of the solvent and nanoparticle density profiles.…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
As a first step towards a microscopic understanding of the effective interaction between colloidal particles suspended in a solvent we study the wetting behavior of one-component fluids at spheres and fibers. We describe these phenomena…
We use spin-density-functional theory (SDFT) ab initio calculations to theoretically explore the possibility of achieving useful gate control over exchange coupling between cobalt clusters placed on a graphene sheet. By applying an electric…
The surface/state correspondence suggests that the bulk co-dimensional two surface could be dual to the quantum state in the holographic conformal field theory(CFT). Inspired by the cutoff-AdS/$T\overline{T}$-deformed-CFT correspondence, we…
Several models of oxygenated and hydrogenated surfaces of Si quantum wells and Si nanocrystals of variable shapes have been constructed in order to assess curvature effects on energy gaps due to the three Si-suboxides. Si-suboxides in…
The Hamiltonian for nanocones with curvature induced spin orbit coupling have been derived. The effect of curvature induced spin orbit coupling on the electronic properties of graphitic nanocones is considered. Energy spectra for different…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…