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First-principle calculations are used to study the interaction of water molecules with carbonaceous clusters containing single carbon atom vacancy, similar to those which may be found in soot nanoparticles. It is shown that the dissociative adsorption of one water molecule at the vacancy site may lead to the formation of a “ketone-like” structure which can then act as a nucleation center for additional...
We investigate the distance distribution of two anorganic molecules (CO, H 2 O), one organic radical (para-benzyne), and one strongly dipolar molecule (ortho-dinitrobenzene) on the (111) faces of copper and silver. Above the onset of diffusion, their distribution is influenced by the surface state and oscillates. While CO, H 2 O, and para-benzyne show the expected oscillation period...
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