Fluorine adsorption on transition metal surfaces: A DFT study

Theoretical study of n-alkane adsorption on metal surfaces

DFT Study of Phenanthrene adsorption on a BN Nano-Ring

To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and s...

Adsorption of superheavy elements on metal surfaces.

Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...

Uranyl adsorption on solvated edge surfaces of pyrophyllite: a DFT model study.

In a computational study we addressed the adsorption of uranyl UO(2)(2+) on solvated (110) and (010) edge surfaces of pyrophyllite, applying a density functional approach to periodic slab models. We explored bidentate adsorption complexes on various partially deprotonated adsorption sites: octahedral Al(O,OH), tetrahedral Si(O,OH), and mixed AlO-SiO. Aluminol sites were determined to be most fa...

A DFT study on the adsorption of benzodiazepines to vermiculite surfaces.

Widespread use of pharmaceuticals such as benzodiazepines has been resulting over the last decades in the dissemination of residues of these compounds in the environment, and such fact has been raising increasing concern. The generally low efficiencies of conventional wastewater treatment processes for the removal of this type of pollutants demands for the development of alternative or compleme...