plane-wave pseudopotential density functional theory (oft) periodic slab calculations were performed usingthe giteralized gradient approximation (gha) to investigate the adsorption of nitric oxide(no) on the (i ii)surface of cu. copper rface was stimulated using th p 'odic slab method consisting of five atomic layers.four different adsorption saes (atop. bridge, rcp hollow, and fcc hollow) were...

In this research. CO gas molthules were approached to single-wall carbon nanotube (SWNT) and (6,0) CNTsurface from carbon side and oxygen side in three states (top, bridge, centre) and two shapes ( erlica I.horizontal), then adsorption energies were calculated by B3TYP/6-310 B3LYPI3-216" and Hge3-210"methods after that they were compared m order to obtain the most stable adsorption state. OFT a...

Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...

Plane-wave pseudopotential Density Functional Theory (DFT) periodic slab calculations have been performed to investigate carbon monoxide adsorption on the (111) surface of Cu2O. Negligible relaxation of this surface was found (surface energy = 0.71 J m ), consistent with its non-polar nature. The on-top-Cu site of CO adsorption is favoured, with a binding energy of 1.50 eV. After adsorption, th...

The inhibition performances of nafcillin (III), methicillin (II) and penicillin G (I) on the corrosion of copper in HCl was studied and tested by weight loss, Tafel polarization, SEM, UV-vis spectrophotometry, molecular dynamics method and quantum chemical calculations. Polarization curves indicated that the studied inhibitors act as mixed-type inhibitors. The values of inhibition efficiency an...

A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu–Ag EAM potential and first modify the Cu–Ag pair potential to match the FCC/HCP site energy diffe...

We investigate the influence of slab thickness on the electronic structure of the Si(1 0 0)- p([Formula: see text]) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab thicknesses of up to 78 atomic layers, reveal that the slab thickness profoundly affects the surface band structure, particularly the danglin...

The structure and surface energies of the cleaved, reconstructed, and fully hydroxylated (001) alpha-quartz surface of various thicknesses are investigated with periodic density functional theory (DFT). The properties of the cleaved and hydroxylated surface are reproduced with a slab thickness of 18 atomic layers, while a thicker 27-layer slab is necessary for the reconstructed surface. The per...

The structure and surface energies of the cleaved, reconstructed, and fully hydroxylated (001) a-quartz surface of various thicknesses are investigated with periodic density functional theory (DFT). The properties of the cleaved and hydroxylated surface are reproduced with a slab thickness of 18 atomic layers, while a thicker 27-layer slab is necessary for the reconstructed surface. The perform...

We report a detailed density functional theory (DFT) study in conjunction with extended X-ray absorption fine structure (EXAFS) experiments on the geometrical and local electronic properties of Cu adatoms and Cu(ii) ions in presence of water molecules and of CuO nanoclusters on the CeO2(110) surface. Our study of (CuO)n(=1,2&4) clusters on CeO2(110) shows that based on the Cu-O environment, the...