the structure of fluids confined by planar walls is studied using density functional theory. the density functional used is a generalized form of the hypernetted chain (hnc) functional which contains a term third order in the density. this term is chosen to ensure that the modified density functional gives the correct bulk pressure. the proposed density functional applied to a lennard-jones flu...

the electronic and structural properties of pristine and carbon doped (c-doped) boron nitride nano-ribbons(bnnrs) have been studied employing density functional theory (dft) calculations. total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated bnnrs. the results indicated that the stability and gap ...

density functional theory (dft) calculations were performed to investigate the effects of a carbon nanotube (cnt) on the properties of the fluorouracil (f-uracil) anticancer drug. to achieve the purpose, a molecular model including both of f-uracil and cnt molecules was created to represent the cnt@f-uracil compound. the optimized parameters indicated that the new compound could show new proper...

We present, a systematic theoretical study of the adsorption of Ga, In and N over GaAs (110) surfaces based on parameter-free, self-consistent total energy and force calculations using the density functional theory. We analyzed the changes in the bond-lengths and in the bond-angles before and after deposition, as well as the total energy behaviour with the adsorbate chemical potential variation...

The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that—in the absence of adatoms on the first metal layer—subsurface adsorption results in strong lattice distortion which makes it energetically unfavoured. However subsurface sites are significantly stabilised when a sufficient a...

A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for As and As onto Fe-(oxyhydr)oxide cluster models. Calculated interatomic ...

The effect of curvature on the surface tension of droplets and bubbles in both single and multicomponent systems is modeled using the basic equations from classical thermodynamics. The three expressions used in our work are the Gibbs adsorption equation for multicomponent systems, the relation between the surface tension at the surface of tension and the distance parameter , and the Macleod–Sug...

This review covers interface properties and adsorption behaviors of graphene underlying density functional theory (DFT) simulations and their relevance in evaluation, developing and discovering new materials for gas sensors and hydrogen storage materials. It is intended to be of interest for both experimentalists and theorists to expand application

We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N = 3, 5, 7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be predominantly governed by the local coordination at the adsorption site. This leads to very similar bonding properties at the threefold step sites of all three vicina...