despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...

Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...

Theoretical predictions of adsorption behaviour is very important for chemical identification of the heaviest elements using gas-phase chromatography techniques or electrochemical deposition from aqueous solutions. Earlier, we have predicted the adsorption enthalpy Hads and the temperature Tads for element 112 with respect to that of Hg on gold (100) surface [1,2]. Recent experiments have confi...

Optimized geometries and adsorption energies obtained from non-local density functional calculations are presented for the adsorption of acetylene and ethylene on Ni(lll). Two cluster models, Ni4 and Nil4, are used. The best adsorption modes are #bridging and di-cr for acetylene and ethylene, respectively. In these orientations the overlap between the adsorbate frontier orbitals and the metal c...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...