The adsorption and dissociation of CO over stepped Ni and Ni3Fe surfaces were systematically studied using density functional theory slab calculations. Both (211)-like surface structure terminations (NiNi step and NiFe step, denoted as Ni3Fe(211)-AA and Ni3Fe(211)-AB) are considered for Ni3Fe. Direct scission of the C-O bond in CO is identified as the least likely one among the three proposed d...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...

We present semiempirical AM1 calculations for the ground and excited state of 2-naphthol and some of its cyano derivatives in the gas phase. Following photoexcitation, the Mulliken electron density on the oxygen diminishes slightly for the acid and more conspicuously for the anionic conjugated base. This agrees with the measured solvatochromic parameters for 2-naphthol. In both electronic state...

Quantum chemical calculations using the density functional theory (DFT) at the B3LYP/6-31G(d,p) level were performed ontwo quinoxaline derivatives named: 1-ethyl-3-methylquinoxalin-2(1H)-one (Et-N-Q=O) and 1benzyl-3-methylquinoxalin-2(1H)-one (Bz-N-Q=O) in order to correlate the structural and electronic properties, such as HOMO, LUMO energy values, frontier orbital energy gap, molecular dipole...

The crystal structure of sodium potassium hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional theory techniques. The Na(+) cation is six-coordinate, with a bond-valence sum of 1.17. The K(+) cation is also six-coordinate, with a bond-valence sum of 1.08. The distorted [NaO6] octahedra share edges, forming chains alo...

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Quantum chemistry calculations have been performed to compute optimized geometry, Mulliken charges, harmonic vibrational frequency along with intensities in IR at HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) level for N-(1,3,4-thiadiazol-2-yl)-1-[1-(6-chloropyridin-3-yl)methy]-5-methyl-1-H-[1,2,3]triazol-4-carboxamide (C12H10ClN7OS) in the ground state. Theoretical vibrational spectra of the title ...

The structures of phosphated titania and sulphated titania are studied with a combined approach using DFT/B3LYP/Lanl2DZ and experimental studies such as XRD, XPS, and DRIFT spectra. The infrared absorptions, Mulliken charges, bond lengths, and dipole moments are investigated for the phosphated and sulphated titania structures optimized by DFT calculations. The XRD patterns obtained for both the...

We have performed ab initio calculations to determine the bonding character of the Al–terminated Al(111)/ –Al2O3(0001) interface. By using an optimized model in which all atomic coordinates were relaxed to their minimum energy positions, we have determined that Al–O bonds constitute the primary interfacial bonding interaction. Our electron localization, Mayer bond order, and Mulliken population...