Stretched hydrogen molecule from a constrained-search density-functional perspective

Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study

The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT) calculations. The results showed that the adsorption energies of H2S on the nanocomposites follow the order of 2N doped (Ti site)>N-doped (Ti site)>Undoped (Ti site). The structural properties including bond lengths, angles<span id="...

Exploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study

The first principles were calculated to study the adsorption behaviors of caffeine molecules on the pristineand N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffeine molecule can reactstrongly with TiO2 nanoparticle. Thus, the binding sites were located on the oxygen or nitrogen atom ofthe caffeine, while the binding site of the TiO2 nanoparticle occurs ...

Constrained density functional theory.

Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations

The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

Structural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations

We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....