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The influence of surface oxidation on the interaction between CH4 and amorphous AlYB14 (a-AlYB14) has been studied theoretically by using density functional theory and experimentally by ultra-high vacuum atomic force microscopy (UHV-AFM). CH4 mimics the –CH3 termination and aliphatic subunits of a polymer chain. Low-energy ion scattering measurements of magnetron sputtered thin films suggest that...
First-principles density functional theory (DFT) calculations using the generalized gradient approximation (GGA) have been used to expand the analysis of the adsorption properties of polynitrogen and high nitrogen compounds on Al(111) and AlN(0001) surfaces. The electron-ion interaction has been described using ultrasoft (PAW) pseudopotentials in the case of Al (AlN). All calculations have been done...
The adsorption of H 2 S on Fe(100) is examined using ab initio molecular dynamics at 298 and 1808K. Dissociation of H 2 S occurs at both temperatures simulated, to leave adsorbed S and two H atoms. The dissociation occurs via a two step process and the mechanism is found to be different depending on the temperature of the reaction. At 1808K, diffusion of the dissociated H atoms into...
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