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The complex reaction mechanism of methane combustion on the PdO(100) surface is investigated within the framework of density functional theory. Driving forces and activation energies for the dissociative adsorption of methane and for the successive dehydrogenation of adsorbed hydrocarbons are calculated. Energy barriers of some of the dehydrogenation reactions are comparable to the barrier for the...
The influence of contacts on linear transport through a molecular wire attached to mesoscopic tubule leads is studied. It is shown that low dimensional leads, such as carbon nanotubes, in contrast to bulky electrodes, strongly affect transport properties.By focusing on the specificity of the lead-wire contact, we show, in a fully analytical treatment, that the geometry of this hybrid system supports...
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