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Computational investigation of the effect of spin-crossing on the dissociation of chloro- and dichlorobenzene on the silicon (100) surface and the mechanical and electronic properties of cobalt doped zinc oxide
(2017-07)
The adsorption and dissociation of chlorobenzene and dichlorobenzene on the Si(100) surface was modeled using hydrogen terminated silicon clusters within the density functional theory framework. Using single dimer to much ...